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Analysis: GC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
LLL_Isoleucine/Leucine_R3Leucine/IsoleucineME282429--10.1502-
LLL_Isoleucine/Leucine_R1Leucine/IsoleucineME282427--10.153-
Isoleucine/LeucineLeucine/IsoleucineME282138--10.1531-
LLL_Isoleucine/Leucine_R4Leucine/IsoleucineME282430--10.1535-
LLL_Isoleucine/Leucine_R2Leucine/IsoleucineME282428--10.1537-
LLL_Proline_R3ProlineME282560--10.2373-
LLL_Proline_R4ProlineME282561--10.2393-
ProlineProlineME282711--10.2404-
LLL_Proline_R1ProlineME282558--10.2407-
LLL_Proline_R2ProlineME282559--10.2409-
LLL_Maleic acid_R3Maleic acidME282457--10.2936-
LLL_Maleic acid_R4Maleic acidME282458--10.2952-
Maleic acidMaleic acidME282666--10.2962-
LLL_Maleic acid_R1Maleic acidME282455--10.2964-
LLL_Maleic acid_R2Maleic acidME282456--10.2971-
LLL_Glycine_R3GlycineME282379--10.3492-
LLL_Glycine_R2GlycineME282378--10.3497-
LLL_Glycine_R4GlycineME282380--10.3562-
LLL_Glycine_R1GlycineME282377--10.3566-
GlycineGlycineME282090--10.3568-
LLL_Succinic acid_R3Succinic acidME282608--10.4517-
LLL_Succinic acid_R4Succinic acidME282609--10.4546-
Succinic acidSuccinic acidME282731--10.4549-
LLL_Succinic acid_R1Succinic acidME282606--10.4559-
LLL_Succinic acid_R2Succinic acidME282607--10.4562-
LLL_Thymol_R3ThymolME282636--10.5792-
LLL_Thymol_R4ThymolME282637--10.5811-
ThymolThymolME282740--10.5817-
LLL_Thymol_R1ThymolME282634--10.5831-
LLL_Thymol_R2ThymolME282635--10.5835-
LLL_Glyceric acid_R1Glyceric acidME282367--10.6335-
Glyceric acidGlyceric acidME282087--10.6363-
LLL_Glyceric acid_R2Glyceric acidME282368--10.6363-
LLL_Uracil_R3UracilME282646--10.7726-
LLL_Uracil_R4UracilME282647--10.7747-
UracilUracilME282744--10.7751-
LLL_Uracil_R1UracilME282644--10.7761-
LLL_Itaconic acidItaconic acidME282431--10.8336-
Itaconic acidItaconic acidME282140--10.8337-
LLL_Fumaric acid_R3Fumaric acidME282342--10.954-
Fumaric acidFumaric acidME282074--10.9562-
LLL_Fumaric acid_R4Fumaric acidME282343--10.9563-
LLL_Fumaric acid_R1Fumaric acidME282340--10.9571-
LLL_Fumaric acid_R2Fumaric acidME282341--10.9574-
1-IndanolIndan-1-olME281993--11.0506-
LLL_Serine_R3SerineME282592--11.0507-
LLL_Serine_R1SerineME282590--11.0547-
LLL_Serine_R4SerineME282593--11.0555-
SerineSerineME282720--11.0555-
LLL_Serine_R2SerineME282591--11.0577-
LLL_Uracil_R2UracilME282645--11.0737-
LLL_Nonanoic acid_R3Pelargonic acidME282502--11.1179-
LLL_Nonanoic acid_R4Pelargonic acidME282503--11.1226-
Nonanoic acidPelargonic acidME282687--11.1227-
LLL_Nonanoic acid_R1Pelargonic acidME282500--11.1229-
LLL_Nonanoic acid_R2Pelargonic acidME282501--11.1232-
LLL_6-Methyluracil_R36-MethyluracilME282212--11.1527-
LLL_6-Methyluracil_R46-MethyluracilME282213--11.1543-
6-Methyluracil6-MethyluracilME282017--11.1553-
LLL_6-Methyluracil_R16-MethyluracilME282210--11.1562-
LLL_6-Methyluracil_R26-MethyluracilME282211--11.158-
LLL_Pipecolic acid_R3Pipecolic acidME282556--11.1679-
Pipecolic acidPipecolic acidME282710--11.1705-
LLL_Pipecolic acid_R4Pipecolic acidME282557--11.1716-
LLL_Pipecolic acid_R2Pipecolic acidME282555--11.1717-
LLL_Pipecolic acid_R1Pipecolic acidME282554--11.1718-
Tartronic acidHydroxypropanedioic acidME282733--11.2005-
LLL_Threonic acid-1,4-lactone-ME282625--11.2695-
Threonic acid-1,4-lactone-ME282737--11.2715-
LLL_Threonine_R3ThreonineME282628--11.3942-
LLL_Threonine_R4ThreonineME282629--11.397-
ThreonineThreonineME282738--11.3972-
LLL_Threonine_R1ThreonineME282626--11.3979-
LLL_Threonine_R2ThreonineME282627--11.3982-
LLL_3- or 4-Methylcatechol_R3-ME282191--11.5229-
LLL_3- or 4-Methylcatechol_R1-ME282189--11.5235-
3- or 4-Methylcatechol-ME282004--11.5247-
LLL_3- or 4-Methylcatechol_R2-ME282190--11.5251-
LLL_Thymine_R3ThymineME282632--11.6085-
LLL_Thymine_R1ThymineME282630--11.616-
Mesaconic acidMesaconic acidME282670--11.6244-
HydroquinoneHydroquinoneME282104--11.6696-
ThymineThymineME282739--11.7728-
LLL_Thymine_R4ThymineME282633--11.773-
LLL_Thymine_R2ThymineME282631--11.7734-
LLL_beta-Alanine_R3beta-AlanineME282270--11.9898-
beta-Alaninebeta-AlanineME282042--11.9922-
LLL_beta-Alanine_R4beta-AlanineME282271--11.9925-
LLL_beta-Alanine_R1beta-AlanineME282268--11.9928-
LLL_beta-Alanine_R2beta-AlanineME282269--11.9942-
Aminomalonic acidAminomalonic acidME282033--12.0905-
LLL_Decanoic acid_R2Capric acidME282316--12.3986-
LLL_Decanoic acid_R4Capric acidME282318--12.4001-
LLL_Decanoic acid_R3Capric acidME282317--12.4017-
LLL_Decanoic acid_R1Capric acidME282315--12.4018-
Decanoic acidCapric acidME282057--12.4021-
LLL_Aminomalonic acid_R3Aminomalonic acidME282244--12.5049-
LLL_Aminomalonic acid_R4Aminomalonic acidME282245--12.5074-
LLL_Aminomalonic acid_R1Aminomalonic acidME282242--12.5081-
LLL_Aminomalonic acid_R2Aminomalonic acidME282243--12.5101-
LLL_Nicotinamide_R3NiacinamideME282490--12.7036-
LLL_Nicotinamide_R4NiacinamideME282491--12.7072-
LLL_Nicotinamide_R1NiacinamideME282488--12.7074-
LLL_Nicotinamide_R2NiacinamideME282489--12.7079-
NicotinamideNiacinamideME282684--12.7081-
LLL_Malic acid_R3Malic acidME282461--12.7245-
Malic acidMalic acidME282667--12.7268-
LLL_Malic acid_R4Malic acidME282462--12.7269-
LLL_Malic acid_R1Malic acidME282459--12.728-
LLL_Malic acid_R2Malic acidME282460--12.7292-
III_5,6-DihydrouracilDihydrouracilME282109--12.7624-
5,6-DihydrouracilDihydrouracilME282009--12.7659-
LLL_Erythritol/Theitol_R3ErythritolME282333--12.9453-
Erythritol/TheitolErythritolME282065--12.9478-
LLL_Erythritol/Theitol_R1ErythritolME282331--12.9493-
LLL_Erythritol/Theitol_R4ErythritolME282334--12.9493-
LLL_Erythritol/Theitol_R2ErythritolME282332--12.9505-
Isosorbide-ME282139--13.0181-
LLL_Aspartic acid_R3Aspartic acidME282259--13.1348-
LLL_Aspartic acid_R4Aspartic acidME282260--13.1377-
Aspartic acidAspartic acidME282039--13.1379-
LLL_Aspartic acid_R2Aspartic acidME282258--13.1385-
LLL_Aspartic acid_R1Aspartic acidME282257--13.1387-
LLL_Methionine_R3MethionineME282471--13.1457-
LLL_Methionine_R4MethionineME282472--13.1507-
MethionineMethionineME282671--13.1511-
LLL_Methionine_R1MethionineME282469--13.152-
LLL_Methionine_R2MethionineME282470--13.1538-
LLL_Hydroxyprolines_R3-ME282411--13.2172-
LLL_Hydroxyprolines_R4-ME282412--13.2177-
Hydroxyprolines-ME282105--13.2192-
LLL_Hydroxyprolines_R1-ME282409--13.2203-
LLL_Hydroxyprolines_R2-ME282410--13.2213-
III_gamma-Aminobutyric acid_R2gamma-Aminobutyric acidME282126--13.2899-
III_gamma-Aminobutyric acid_R1gamma-Aminobutyric acidME282125--13.2928-
gamma-Aminobutyric acidgamma-Aminobutyric acidME282075--13.2932-
LLL_Threonic acid/Erythronic acid_R3-ME282623--13.3848-
LLL_Threonic acid/Erythronic acid_R4-ME282624--13.3872-
LLL_Threonic acid/Erythronic acid_R1-ME282621--13.3878-
Threonic acid/Erythronic acid-ME282736--13.3883-
LLL_Threonic acid/Erythronic acid_R2-ME282622--13.3891-
7H-PurinePurineME282018--13.5569-
LLL_Creatinine_R3CreatinineME282306--13.586-
CreatinineCreatinineME282052--13.587-
LLL_Creatinine_R4CreatinineME282307--13.5881-
LLL_Creatinine_R1CreatinineME282304--13.5894-
LLL_Creatinine_R2CreatinineME282305--13.5916-
LLL_6-Hydroxynicotinic acid_R26-Hydroxynicotinic acidME282208--13.7003-
LLL_6-Hydroxynicotinic acid_R36-Hydroxynicotinic acidME282209--13.7021-
6-Hydroxynicotinic acid6-Hydroxynicotinic acidME282016--13.7026-
LLL_6-Hydroxynicotinic acid_R16-Hydroxynicotinic acidME282207--13.7029-
LLL_2-Hydroxyglutaric acid_R32-Hydroxyglutaric acidME282183--13.8022-
LLL_2-Hydroxyglutaric acid_R12-Hydroxyglutaric acidME282181--13.804-
2-Hydroxyglutaric acid2-Hydroxyglutaric acidME282001--13.8046-
LLL_2-Hydroxyglutaric acid_R42-Hydroxyglutaric acidME282184--13.8046-
LLL_2-Hydroxyglutaric acid_R22-Hydroxyglutaric acidME282182--13.8081-
III_N-(2-Hydroxyethyl)-beta-alanine_R1-ME282131--13.9719-
III_N-(2-Hydroxyethyl)-beta-alanine_R2-ME282132--13.9721-
N-(2-Hydroxyethyl)-beta-alanine-ME282679--13.9765-
LLL_Phosphoenolpyruvic acid_R2Phosphoenolpyruvic acidME282549--14.0749-
LLL_Phosphoenolpyruvic acid_R1Phosphoenolpyruvic acidME282548--14.078-
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME282706--14.0781-
LLL_2-Hydroxybiphenyl_R3-ME282175--14.1069-
LLL_2-Hydroxybiphenyl_R2-ME282174--14.1077-
LLL_2-Hydroxybiphenyl_R4-ME282176--14.1096-
2-Hydroxybiphenyl-ME281999--14.1112-
LLL_2-Hydroxybiphenyl_R1-ME282173--14.1131-
LLL_Hypotaurine_R3HypotaurineME282415--14.1416-
HypotaurineHypotaurineME282106--14.1436-
LLL_Hypotaurine_R4HypotaurineME282416--14.1439-
LLL_Hypotaurine_R1HypotaurineME282413--14.1446-
LLL_Hypotaurine_R2HypotaurineME282414--14.1464-
LLL_Glutamic acid_R2Glutamic acidME282356--14.3499-
LLL_Glutamic acid_R4Glutamic acidME282358--14.3527-
LLL_Glutamic acid_R3Glutamic acidME282357--14.3529-
Glutamic acidGlutamic acidME282084--14.357-
LLL_Glutamic acid_R1Glutamic acidME282355--14.3577-
LLL_Lauric acid_R3Lauric acidME282442--14.3999-
Lauric acidLauric acidME282151--14.4003-
LLL_Phenylalanine_R3PhenylalanineME282547--14.4633-
Phenylalanine_R2PhenylalanineME282705--14.464-
Phenylalanine_R1PhenylalanineME282704--14.4654-
LLL_Phenylalanine_R1PhenylalanineME282545--14.4667-
LLL_Phenylalanine_R2PhenylalanineME282546--14.4673-
5-Aminovaleric acid_R15-Aminopentanoic acidME282011--14.476-
LLL_Alanyl-alanine_R2Ala-AlaME282228--14.5212-
LLL_Alanyl-alanine_R3Ala-AlaME282229--14.5247-
Alanyl-alanineAla-AlaME282026--14.5252-
LLL_Alanyl-alanine_R1Ala-AlaME282227--14.5252-
1,3-Diaminopropane1,3-DiaminopropaneME281992--14.6723-
5-Aminovaleric acid_R25-Aminopentanoic acidME282012--14.6741-
LLL_Lauric acid_R2Lauric acidME282441--14.7762-
LLL_Lauric acid_R1Lauric acidME282440--14.7791-
LLL_Pyrophosphate_R3PyrophosphateME282575--14.7829-
LLL_Pyrophosphate_R1PyrophosphateME282573--14.7844-
PyrophosphatePyrophosphateME282715--14.7856-
LLL_Pyrophosphate_R4PyrophosphateME282576--14.7863-
LLL_Pyrophosphate_R2PyrophosphateME282574--14.7898-
N-Acetylaspartic acid_R2N-Acetylaspartic acidME282681--14.8805-
N-Acetylaspartic acid_R1N-Acetylaspartic acidME282680--14.8821-
III_N-Acetylaspartic acidN-Acetylaspartic acidME282133--14.8822-
Homoserine_R2HomoserineME282103--14.9128-
III_Homoserine_R1HomoserineME282127--14.9137-
Homoserine_R1HomoserineME282102--14.9142-
LLL_Taurine_R3TaurineME282616--14.9187-
LLL_Taurine_R4TaurineME282617--14.9216-
TaurineTaurineME282734--14.9216-
LLL_Taurine_R1TaurineME282614--14.922-
LLL_Taurine_R2TaurineME282615--14.9222-
LLL_Aldopentoses_R2-ME282231--14.9674-
Aldopentoses-ME282027--14.9699-
LLL_Aldopentoses_R1-ME282230--14.9709-
LLL_Aldopentoses_R3-ME282232--14.9713-
LLL_Cysteinesulfinic acid_R23-Sulfino-alanineME282309--15.0528-
Cysteinesulfinic acid3-Sulfino-alanineME282053--15.0529-
LLL_Cysteinesulfinic acid_R13-Sulfino-alanineME282308--15.0538-
LLL_Cysteinesulfinic acid_R33-Sulfino-alanineME282310--15.0544-
III_Homoserine_R2HomoserineME282128--15.057-
Pentitols_R2ArabitolME282701--15.2937-
Pentitols_R1ArabitolME282700--15.2955-
LLL_Pentitols_R1ArabitolME282539--15.2958-
LLL_Pentitols_R2ArabitolME282540--15.2972-
LLL_2-Aminoadipic acid_R3alpha-Aminoadipic acidME282168--15.404-
LLL_2-Aminoadipic acid_R1alpha-Aminoadipic acidME282166--15.4114-
LLL_2-Aminoadipic acid_R2alpha-Aminoadipic acidME282167--15.4174-
LLL_2-Aminoadipic acid_R4alpha-Aminoadipic acidME282169--15.4221-
2-Aminoadipic acidalpha-Aminoadipic acidME281997--15.4379-
Methylglutamic acid_R2N-Methyl-glutamic acidME282674--15.4398-
LLL_Methylglutamic acid_R2N-Methyl-glutamic acidME282474--15.4419-
Methylglutamic acid_R1N-Methyl-glutamic acidME282673--15.4423-
LLL_Methylglutamic acid_R1N-Methyl-glutamic acidME282473--15.4442-
JJJ_Pentitols-ME282146--15.4518-
LLL_beta-Glycerolphosphate_R3sn-Glycero-2-phosphateME282274--15.5069-
beta-Glycerolphosphatesn-Glycero-2-phosphateME282043--15.5079-
LLL_beta-Glycerolphosphate_R2sn-Glycero-2-phosphateME282273--15.5092-
LLL_beta-Glycerolphosphate_R4sn-Glycero-2-phosphateME282275--15.5092-
LLL_beta-Glycerolphosphate_R1sn-Glycero-2-phosphateME282272--15.5106-
LLL_6-Deoxyhexose_R2-ME282205--15.5243-
LLL_6-Deoxyhexose_R3-ME282206--15.527-
6-Deoxyhexose-ME282015--15.5275-
LLL_6-Deoxyhexose_R1-ME282204--15.5283-
LLL_Quinolinic acid_R2Quinolinic acidME282582--15.5776-
LLL_Quinolinic acid_R3Quinolinic acidME282583--15.5831-
LLL_Quinolinic acid_R1Quinolinic acidME282581--15.5832-
Quinolinic acidQuinolinic acidME282717--15.5834-
LLL_Pyridine-2,6-dicarboxylic acid_R32,6-Pyridinedicarboxylic acidME282571--15.676-
Pyridine-2,6-dicarboxylic acid2,6-Pyridinedicarboxylic acidME282714--15.6776-
LLL_Pyridine-2,6-dicarboxylic acid_R22,6-Pyridinedicarboxylic acidME282570--15.6789-
LLL_Pyridine-2,6-dicarboxylic acid_R42,6-Pyridinedicarboxylic acidME282572--15.6793-
LLL_Pyridine-2,6-dicarboxylic acid_R12,6-Pyridinedicarboxylic acidME282569--15.6803-
LLL_Putrescine_R2PutrescineME282567--15.7251-
LLL_Putrescine_R3PutrescineME282568--15.7276-
PutrescinePutrescineME282713--15.7276-
LLL_Putrescine_R1PutrescineME282566--15.7286-
III_Dihydroxyacetone phosphateDihydroxyacetone phosphateME282120--15.8483-
Dihydroxyacetone phosphate_R1Dihydroxyacetone phosphateME282060--15.8546-
Dihydroxyacetone phosphate_R2Dihydroxyacetone phosphateME282061--15.8566-
LLL_Glycerol 1-phosphate_R3sn-Glycero-3-phosphateME282375--15.9146-
LLL_Glycerol 1-phosphate_R1sn-Glycero-3-phosphateME282373--15.9169-
LLL_Glycerol 1-phosphate_R4sn-Glycero-3-phosphateME282376--15.9171-
Glycerol 1-phosphatesn-Glycero-3-phosphateME282089--15.9179-
LLL_Glycerol 1-phosphate_R2sn-Glycero-3-phosphateME282374--15.9192-
Pentonic acids-ME282702--16.0472-
LLL_Glutamine_R3GlutamineME282361--16.0882-
GlutamineGlutamineME282085--16.0906-
LLL_Glutamine_R4GlutamineME282362--16.0907-
LLL_Glutamine_R1GlutamineME282359--16.0909-
LLL_Glutamine_R2GlutamineME282360--16.0938-
LLL_Pentonic acids_R2-ME282542--16.1134-
LLL_Pentonic acids_R1-ME282541--16.1183-
LLL_O-Phosphocolamine_R3PhosphoethanolamineME282516--16.1766-
O-PhosphocolaminePhosphoethanolamineME282693--16.1781-
LLL_O-Phosphocolamine_R1PhosphoethanolamineME282514--16.1793-
LLL_O-Phosphocolamine_R4PhosphoethanolamineME282517--16.1797-
LLL_O-Phosphocolamine_R2PhosphoethanolamineME282515--16.1805-
LLL_3-Phosphoglyceric acid_R33-Phosphoglyceric acidME282197--16.4009-
3-Phosphoglyceric acid3-Phosphoglyceric acidME282007--16.4026-
LLL_3-Phosphoglyceric acid_R43-Phosphoglyceric acidME282198--16.4036-
LLL_3-Phosphoglyceric acid_R13-Phosphoglyceric acidME282195--16.4041-
LLL_3-Phosphoglyceric acid_R23-Phosphoglyceric acidME282196--16.4054-
N-tau-Methylhistidine3-MethylhistidineME282689--16.455-
LLL_N-tau-Methylhistidine3-MethylhistidineME282505--16.4563-
LLL_Hypoxanthine_R3HypoxanthineME282419--16.4687-
LLL_Hypoxanthine_R1HypoxanthineME282417--16.4703-
Hypoxanthine_R1HypoxanthineME282107--16.4706-
Hypoxanthine_R2HypoxanthineME282108--16.4715-
LLL_Hypoxanthine_R2HypoxanthineME282418--16.4724-
GlycylglycineGly-GlyME282092--16.4867-
LLL_Gentisic acid_R3Gentisic acidME282346--16.5091-
LLL_Gentisic acid_R1Gentisic acidME282344--16.511-
LLL_Gentisic acid_R2Gentisic acidME282345--16.5124-
Gentisic acidGentisic acidME282078--16.5125-
LLL_Gentisic acid_R4Gentisic acidME282347--16.5128-
Citric acid/isocitric acidCitric acid/Isocitric acidME282051--16.5476-
LLL_Citric acid/isocitric acid_R3Citric acid/Isocitric acidME282302--16.5493-
LLL_Citric acid/isocitric acid_R4Citric acid/Isocitric acidME282303--16.5514-
LLL_Citric acid/isocitric acid_R1Citric acid/Isocitric acidME282300--16.5522-
LLL_Citric acid/isocitric acid_R2Citric acid/Isocitric acidME282301--16.5538-
LLL_Ornithine_R3OrnithineME282520--16.5599-
LLL_Ornithine_R4OrnithineME282521--16.5629-
OrnithineOrnithineME282694--16.5635-
LLL_Ornithine_R1OrnithineME282518--16.5636-
LLL_Ornithine_R2OrnithineME282519--16.5647-
III_Arginine_R1ArginineME282116--16.6398-
III_Arginine_R2ArginineME282117--16.642-
ArginineArginineME282037--16.6426-
Pinitol or similar methoxyinositolPinitolME282709--16.6754-
LLL_Dehydroascorbic acid_R3Dehydroascorbic acidME282325--16.8716-
Dehydroascorbic acidDehydroascorbic acidME282059--16.8737-
LLL_Dehydroascorbic acid_R4Dehydroascorbic acidME282326--16.8741-
LLL_Dehydroascorbic acid_R1Dehydroascorbic acidME282323--16.8752-
LLL_Dehydroascorbic acid_R2Dehydroascorbic acidME282324--16.876-
Hippuric acidHippuric acidME282099--16.8917-
LLL_Hippuric acid_R2Hippuric acidME282401--16.8921-
LLL_Hippuric acid_R1Hippuric acidME282400--16.8948-
LLL_Myristic acid or Pentadecanol_R3Myristic acidME282484--16.94-
Myristic acid or PentadecanolMyristic acidME282678--16.9416-
LLL_Myristic acid or Pentadecanol_R4Myristic acidME282485--16.9423-
LLL_Myristic acid or Pentadecanol_R1Myristic acidME282482--16.943-
LLL_Myristic acid or Pentadecanol_R2Myristic acidME282483--16.9445-
III_Methionine sulfoxide_R2Methionine sulfoxideME282130--17.0015-
III_Methionine sulfoxide_R1Methionine sulfoxideME282129--17.0048-
Methionine sulfoxideMethionine sulfoxideME282672--17.0082-
III_Fructose or similar ketohexose_R1-ME282122--17.0822-
Fructose or similar ketohexose_R2KetohexoseME282069--17.0844-
III_Fructose or similar ketohexose_R2-ME282123--17.0845-
Fructose or similar ketohexose_R1KetohexoseME282068--17.0861-
Fructose or similar ketohexose_R3KetohexoseME282070--17.0874-
LLL_Adenine_R2AdenineME282218--17.1278-
LLL_Adenine_R4AdenineME282220--17.1293-
LLL_Adenine_R3AdenineME282219--17.1309-
LLL_Adenine_R1AdenineME282217--17.1314-
AdenineAdenineME282020--17.132-
LLL_Histamine_R2HistamineME282403--17.1968-
HistamineHistamineME282100--17.1984-
LLL_Histamine_R3HistamineME282404--17.1987-
LLL_Histamine_R1HistamineME282402--17.1996-
III_Allantoin_R2AllantoinME282113--17.2573-
Allantoin_R2AllantoinME282029--17.2599-
LLL_AllantoinAllantoinME282233--17.2599-
Allantoin_R1AllantoinME282028--17.261-
III_Allantoin_R1AllantoinME282112--17.2619-
LLL_Glucose and other aldohexoses_R3HexoseME282353--17.5541-
Glucose and other aldohexosesHexoseME282080--17.5557-
LLL_Glucose and other aldohexoses_R4HexoseME282354--17.5572-
LLL_Glucose and other aldohexoses_R1HexoseME282351--17.5578-
LLL_Glucose and other aldohexoses_R2HexoseME282352--17.5592-
3,4-Dihydroxymandelic acid3,4-Dihydroxymandelic acidME282005--17.5859-
HistidineHistidineME282101--17.6253-
LLL_Histidine_R3HistidineME282407--17.6263-
LLL_Histidine_R1HistidineME282405--17.628-
LLL_Histidine_R4HistidineME282408--17.628-
LLL_Histidine_R2HistidineME282406--17.6294-
LLL_Lysine_R3LysineME282453--17.6545-
LLL_Lysine_R4LysineME282454--17.6559-
LysineLysineME282665--17.6569-
LLL_Lysine_R1LysineME282451--17.6578-
LLL_Lysine_R2LysineME282452--17.6594-
LLL_Tyrosine_R3TyrosineME282642--17.8306-
TyrosineTyrosineME282743--17.8335-
LLL_Tyrosine_R1TyrosineME282640--17.8344-
LLL_Tyrosine_R4TyrosineME282643--17.8346-
LLL_Tyrosine_R2TyrosineME282641--17.8353-
LLL_Ascorbic acid_R2Vitamin CME282255--17.8783-
LLL_Ascorbic acid_R3Vitamin CME282256--17.8802-
Ascorbic acidVitamin CME282038--17.8819-
LLL_Ascorbic acid_R1Vitamin CME282254--17.8824-
LLL_Pentadecanoic acid/1-Hexadecanol_R3-ME282537--17.952-
Pentadecanoic acid/1-Hexadecanol-ME282699--17.9523-
LLL_Pentadecanoic acid/1-Hexadecanol_R4-ME282538--17.9532-
LLL_Pentadecanoic acid/1-Hexadecanol_R2-ME282536--17.9543-
Ononitol or similar methoxyinositol-ME282692--17.9586-
LLL_Gluconic acid or similar sugar acid_R2-ME282349--18.0449-
LLL_Gluconic acid or similar sugar acid_R1-ME282348--18.0464-
Gluconic acid or similar sugar acid-ME282079--18.0468-
LLL_Gluconic acid or similar sugar acid_R3-ME282350--18.0471-
LLL_Pentadecanoic acid/1-Hexadecanol_R1-ME282535--18.0817-
LLL_Pantothenic acid_R3Pantothenic acidME282532--18.3397-
Pantothenic acidPantothenic acidME282697--18.3415-
LLL_Pantothenic acid_R1Pantothenic acidME282530--18.3417-
LLL_Pantothenic acid_R4Pantothenic acidME282533--18.3418-
LLL_Pantothenic acid_R2Pantothenic acidME282531--18.3452-
2-Deoxyribose-5-phosphateDeoxyribose 5-phosphateME281989--18.4437-
LLL_Xanthine_R2XanthineME282663--18.5883-
LLL_Xanthine_R3XanthineME282664--18.59-
XanthineXanthineME282750--18.5917-
LLL_Xanthine_R1XanthineME282662--18.5939-
Cytindine-5'-monophosphate-ME282056--18.6031-
LLL_Cytindine-5'-monophosphate_R1-ME282311--18.6033-
LLL_Cytindine-5'-monophosphate_R3-ME282313--18.6041-
LLL_Cytindine-5'-monophosphate_R4-ME282314--18.6056-
LLL_Cytindine-5'-monophosphate_R2-ME282312--18.607-
LLL_Palmitoleic acid_R3Palmitoleic acidME282528--18.7243-
Palmitoleic acidPalmitoleic acidME282696--18.7248-
LLL_Palmitoleic acid_R4Palmitoleic acidME282529--18.7266-
LLL_Palmitoleic acid_R1Palmitoleic acidME282526--18.7269-
LLL_Palmitoleic acid_R2Palmitoleic acidME282527--18.7333-
LLL_Ribulose-5-phosphate_R2Ribulose 5-phosphateME282585--18.9008-
LLL_Ribulose-5-phosphate_R1Ribulose 5-phosphateME282584--18.9046-
Ribulose-5-phosphateRibulose 5-phosphateME282718--18.9056-
LLL_Palmitic acid_R3Palmitic acidME282524--18.918-
Palmitic acidPalmitic acidME282695--18.9197-
LLL_Palmitic acid_R4Palmitic acidME282525--18.9212-
LLL_Palmitic acid_R1Palmitic acidME282522--18.9221-
LLL_Palmitic acid_R2Palmitic acidME282523--18.9222-
III_Dopamine/5-Hydroxylysine-ME282121--19.1321-
N-AcetylglucosamineN-AcetylglucosamineME281990--19.1339-
Dopamine/5-Hydroxylysine-ME282064--19.1346-
LLL_Myoinositol_R2Myo-inositolME282476--19.2777-
LLL_Myoinositol_R3Myo-inositolME282477--19.2827-
LLL_Myoinositol_R1Myo-inositolME282475--19.2829-
Myoinositol_R1Myo-inositolME282675--19.2837-
Myoinositol_R2Myo-inositolME282676--19.2868-
Uric acidUric acidME282746--19.3558-
LLL_Uric acidUric acidME282652--19.357-
LLL_Ketopentose-5-phosphate_R3-ME282434--19.3993-
LLL_Ketopentose-5-phosphate_R4-ME282435--19.4007-
Ketopentose-5-phosphate-ME282147--19.4012-
LLL_Ketopentose-5-phosphate_R1-ME282432--19.403-
LLL_Ketopentose-5-phosphate_R2-ME282433--19.4037-
LLL_Guanine_R2GuanineME282391--19.6211-
Guanine_R1GuanineME282095--19.623-
LLL_Guanine_R3GuanineME282392--19.6234-
LLL_Guanine_R1GuanineME282390--19.6236-
Guanine_R2GuanineME282096--19.6254-
LLL_Heptadecanoic acid/Octadecanol_R3-ME282398--19.8426-
LLL_Heptadecanoic acid/Octadecanol_R4-ME282399--19.8466-
LLL_Heptadecanoic acid/Octadecanol_R2-ME282397--19.8484-
LLL_NorepinephrineNorepinephrineME282504--19.9093-
NorepinephrineNorepinephrineME282688--19.9111-
Heptadecanoic acid/Octadecanol-ME282098--19.9554-
LLL_Heptadecanoic acid/Octadecanol_R1-ME282396--19.9562-
Glutathione (reduced)GlutathioneME282086--20.0034-
LLL_Glutathione (reduced)_R1GlutathioneME282363--20.0102-
LLL_Glutathione (reduced)_R4GlutathioneME282366--20.0118-
LLL_Glutathione (reduced)_R3GlutathioneME282365--20.0129-
LLL_Glutathione (reduced)_R2GlutathioneME282364--20.0242-
KynurenineKynurenineME282148--20.2476-
LLL_Linoleic acid_R3Linoleic acidME282449--20.4569-
Linoleic acidLinoleic acidME282153--20.4588-
LLL_Linoleic acid_R4Linoleic acidME282450--20.4591-
LLL_Linoleic acid_R1Linoleic acidME282447--20.4604-
LLL_Linoleic acid_R2Linoleic acidME282448--20.4618-
TryptophanTryptophanME282742--20.4656-
LLL_Oleic acid_R4Oleic acidME282509--20.5076-
LLL_Oleic acid_R3Oleic acidME282508--20.5087-
Oleic acidOleic acidME282690--20.5089-
LLL_Oleic acid_R1Oleic acidME282506--20.5092-
LLL_Oleic acid_R2Oleic acidME282507--20.5116-
gamma-Linolenic acidgamma-Linolenic acidME282077--20.5155-
LLL_2-Deoxyglucose-6-phosphate_R22-Deoxy-D-glucose 6-phosphateME282171--20.6642-
LLL_2-Deoxyglucose-6-phosphate_R12-Deoxy-D-glucose 6-phosphateME282170--20.6667-
LLL_2-Deoxyglucose-6-phosphate_R32-Deoxy-D-glucose 6-phosphateME282172--20.668-
2-Deoxyglucose-6-phosphate2-Deoxy-D-glucose 6-phosphateME281998--20.6686-
LLL_Stearic acid_R3Stearic acidME282604--20.7334-
Stearic acidStearic acidME282730--20.7341-
LLL_Stearic acid_R4Stearic acidME282605--20.7358-
LLL_Stearic acid_R1Stearic acidME282602--20.7369-
LLL_Stearic acid_R2Stearic acidME282603--20.7384-
LLL_Spermidine_R2SpermidineME282596--20.8059-
Spermidine_R1SpermidineME282724--20.8078-
LLL_Spermidine_R3SpermidineME282597--20.8084-
LLL_Spermidine_R1SpermidineME282595--20.8092-
Spermidine_R2SpermidineME282725--20.81-
Cystine_R2CystineME282055--20.8908-
III_Cystine_R1CystineME282118--21.1314-
III_Cystine_R2CystineME282119--21.1334-
Cystine_R1CystineME282054--21.1342-
Fructose-6-phosphate_R3Fructose 6-phosphateME282073--21.1833-
III_Fructose-6-phosphateFructose 6-phosphateME282124--21.1846-
Fructose-6-phosphate_R2Fructose 6-phosphateME282072--21.1855-
Fructose-6-phosphate_R1Fructose 6-phosphateME282071--21.1858-
Glucose-6-phosphate or similar_R2Hexose 6-phosphateME282082--21.2908-
JJJ_Glucose-6-phosphate or similar_R2-ME282145--21.2942-
Glucose-6-phosphate or similar_R1Hexose 6-phosphateME282081--21.2945-
Glucose-6-phosphate or similar_R3Hexose 6-phosphateME282083--21.2964-
JJJ_Glucose-6-phosphate or similar_R1-ME282144--21.2982-
LLL_Pseudouridine_R3PseudouridineME282564--21.429-
PseudouridinePseudouridineME282712--21.4292-
LLL_Pseudouridine_R1PseudouridineME282562--21.4322-
LLL_Pseudouridine_R4PseudouridineME282565--21.4323-
LLL_Pseudouridine_R2PseudouridineME282563--21.4338-
LLL_Nonadecanoic acid/1-Eicosanol_R3-ME282498--21.587-
LLL_Nonadecanoic acid/1-Eicosanol_R1-ME282496--21.5902-
LLL_Nonadecanoic acid/1-Eicosanol_R4-ME282499--21.5903-
Nonadecanoic acid/1-Eicosanol-ME282686--21.5904-
LLL_Nonadecanoic acid/1-Eicosanol_R2-ME282497--21.5919-
LLL_Arachidonic acid (also Eicosapentaenoic acid)_...Arachidonic acidME282252--21.8196-
LLL_Arachidonic acid (also Eicosapentaenoic acid)_...Arachidonic acidME282253--21.8217-
LLL_Arachidonic acid (also Eicosapentaenoic acid)_...Arachidonic acidME282250--21.8222-
Arachidonic acid (also Eicosapentaenoic acid)Arachidonic acidME282036--21.8232-
LLL_Arachidonic acid (also Eicosapentaenoic acid)_...Arachidonic acidME282251--21.825-
LLL_1-Monomyristin_R3MG 14:0ME282160--21.9934-
1-MonomyristinMG 14:0ME281994--21.9964-
LLL_1-Monomyristin_R4MG 14:0ME282161--21.9971-
LLL_1-Monomyristin_R1MG 14:0ME282158--21.9988-
LLL_1-Monomyristin_R2MG 14:0ME282159--21.9989-
LLL_Myoinositol-2-phosphate_R3myo-Inositol 2-phosphateME282480--22.1191-
Myoinositol-2-phosphatemyo-Inositol 2-phosphateME282677--22.1205-
LLL_Myoinositol-2-phosphate_R1myo-Inositol 2-phosphateME282478--22.1216-
LLL_Myoinositol-2-phosphate_R4myo-Inositol 2-phosphateME282481--22.1216-
LLL_Myoinositol-2-phosphate_R2myo-Inositol 2-phosphateME282479--22.1246-
LLL_Arachidic acid/ 1-Heneicosanol_R3-ME282248--22.4103-
Arachidic acid/ 1-Heneicosanol-ME282035--22.4137-
LLL_Arachidic acid/ 1-Heneicosanol_R4-ME282249--22.4139-
LLL_Arachidic acid/ 1-Heneicosanol_R1-ME282246--22.4146-
LLL_Arachidic acid/ 1-Heneicosanol_R2-ME282247--22.4162-
UridineUridineME282747--22.4307-
LLL_Sphingosine_R2SphingosineME282600--22.5332-
SphingosineSphingosineME282728--22.5352-
LLL_Sphingosine_R1SphingosineME282599--22.5355-
Serotonin_R3SerotoninME282723--22.5423-
Serotonin_R1SerotoninME282721--22.5442-
Neohesperidin or similar flavonone-ME282683--22.7016-
LLL_Uridine_R1UridineME282653--22.8343-
LLL_Uridine_R2UridineME282654--22.8397-
Serotonin_R2SerotoninME282722--23-
LLL_SerotoninSerotoninME282594--23.0254-
beta-MonopalmitinMG 0:0/16:0/0:0ME282045--23.2715-
LLL_beta-Monopalmitin_R1MG 0:0/16:0/0:0ME282280--23.2721-
LLL_beta-Monopalmitin_R4MG 0:0/16:0/0:0ME282283--23.2724-
LLL_beta-Monopalmitin_R3MG 0:0/16:0/0:0ME282282--23.2742-
LLL_beta-Monopalmitin_R2MG 0:0/16:0/0:0ME282281--23.2764-
Docosahexaenoic acidDocosahexaenoic acidME282062--23.3483-
LLL_Inosine_R3InosineME282422--23.396-
LLL_Inosine_R1InosineME282420--23.3981-
InosineInosineME282136--23.3983-
LLL_Inosine_R4InosineME282423--23.3986-
LLL_Inosine_R2InosineME282421--23.4005-
LLL_alpha-Monopalmitin_R3MG 16:0/0:0/0:0ME282236--23.5337-
alpha-MonopalmitinMG 16:0/0:0/0:0ME282030--23.5339-
LLL_alpha-Monopalmitin_R4MG 16:0/0:0/0:0ME282237--23.5364-
LLL_alpha-Monopalmitin_R1MG 16:0/0:0/0:0ME282234--23.5366-
LLL_alpha-Monopalmitin_R2MG 16:0/0:0/0:0ME282235--23.5393-
LLL_N-Acetylneuraminic acid_R2N-Acetylneuraminic acidME282487--23.7766-
LLL_N-Acetylneuraminic acid_R1N-Acetylneuraminic acidME282486--23.7811-
N-Acetylneuraminic acidN-Acetylneuraminic acidME282682--23.7844-
III_PhytosphingosinePhytosphingosineME282134--23.8053-
PhytosphingosinePhytosphingosineME282708--23.8102-
LLL_Sucrose and similar disaccharides_R3Hexose disaccharideME282612--23.8557-
LLL_Sucrose and similar disaccharides_R4Hexose disaccharideME282613--23.8568-
Sucrose and similar disaccharidesHexose disaccharideME282732--23.8579-
LLL_Sucrose and similar disaccharides_R1Hexose disaccharideME282610--23.8601-
LLL_Sucrose and similar disaccharides_R2Hexose disaccharideME282611--23.8614-
III_Adenosine_R1AdenosineME282110--23.8866-
Adenosine_R2AdenosineME282022--23.888-
Adenosine_R1AdenosineME282021--23.8895-
III_Adenosine_R2AdenosineME282111--23.8902-
Docosanoic acidBehenic acidME282063--23.9646-
LLL_Docosanoic acid_R3Behenic acidME282329--23.9656-
LLL_Docosanoic acid_R1Behenic acidME282327--23.9664-
LLL_Docosanoic acid_R4Behenic acidME282330--23.9665-
LLL_Docosanoic acid_R2Behenic acidME282328--23.9686-
Spermidine_R4SpermidineME282727--24.1259-
LLL_SpermineSpermineME282598--24.1275-
AnserineAnserineME282034--24.2654-
LLL_Maltose or similar disaccharide_R3MaltoseME282465--24.6159-
Maltose or similar disaccharideMaltoseME282668--24.6179-
LLL_Maltose or similar disaccharide_R4MaltoseME282466--24.6221-
LLL_Maltose or similar disaccharide_R2MaltoseME282464--24.6233-
LLL_Maltose or similar disaccharide_R1MaltoseME282463--24.625-
LLL_Carnosine_R2CarnosineME282295--24.6528-
CarnosineCarnosineME282049--24.6556-
LLL_Carnosine_R1CarnosineME282294--24.6679-
LLL_beta-Monostearin_R3MG 0:0/18:0/0:0ME282286--24.7162-
beta-MonostearinMG 0:0/18:0/0:0ME282046--24.7174-
LLL_beta-Monostearin_R1MG 0:0/18:0/0:0ME282284--24.7189-
LLL_beta-Monostearin_R4MG 0:0/18:0/0:0ME282287--24.7192-
LLL_beta-Monostearin_R2MG 0:0/18:0/0:0ME282285--24.7217-
III_SpermineSpermineME282135--24.7469-
Spermidine_R3SpermidineME282726--24.7491-
1-MonooleinMG 18:1(9Z)/0:0/0:0ME281995--24.8045-
LLL_1-Monoolein_R3MG 18:1(9Z)/0:0/0:0ME282164--24.8051-
LLL_1-Monoolein_R4MG 18:1(9Z)/0:0/0:0ME282165--24.8069-
LLL_1-Monoolein_R2MG 18:1(9Z)/0:0/0:0ME282163--24.8087-
LLL_1-Monoolein_R1MG 18:1(9Z)/0:0/0:0ME282162--24.8108-
LLL_Guanosine_R2GuanosineME282394--24.8694-
LLL_Guanosine_R1GuanosineME282393--24.8712-
LLL_Guanosine_R3GuanosineME282395--24.8726-
GuanosineGuanosineME282097--24.8729-
alpha-MonostearinMG 18:0/0:0/0:0ME282031--24.969-
LLL_alpha-Monostearin_R3MG 18:0/0:0/0:0ME282240--24.9694-
LLL_alpha-Monostearin_R2MG 18:0/0:0/0:0ME282239--24.9747-
LLL_alpha-Monostearin_R1MG 18:0/0:0/0:0ME282238--24.9748-
LLL_alpha-Monostearin_R4MG 18:0/0:0/0:0ME282241--24.9749-
5'-Deoxy-5'-(methylthio) adenosine5'-MethylthioadenosineME282013--25.0607-
LLL_5'-Deoxy-5'-(methylthio) adenosine5'-MethylthioadenosineME282202--25.0614-
SqualeneSqualeneME282729--25.2974-
LLL_SqualeneSqualeneME282601--25.3019-
LLL_Tetracosanoic acid_R2Lignoceric acidME282619--25.4123-
Tetracosanoic acidLignoceric acidME282735--25.4144-
LLL_Tetracosanoic acid_R3Lignoceric acidME282620--25.4161-
LLL_Tetracosanoic acid_R1Lignoceric acidME282618--25.4167-
LLL_Uridine 5'-monophosphate_R2UMPME282656--25.6599-
Uridine 5'-monophosphateUMPME282748--25.6603-
LLL_Uridine 5'-monophosphate_R1UMPME282655--25.6617-
LLL_Uridine 5'-monophosphate_R3UMPME282657--25.6633-
Flavonoid or short-chain cholesterol ester-ME282067--26.037-
LLL_Flavonoid or short-chain cholesterol ester-ME282339--26.0385-
LLL_Inosine 5'-monophosphate_R2IMPME282425--26.3949-
LLL_Inosine 5'-monophosphate_R1IMPME282424--26.3966-
Inosine 5'-monophosphateIMPME282137--26.3976-
LLL_Inosine 5'-monophosphate_R3IMPME282426--26.3991-
Adenosine-5'-monophosphateAMPME282023--26.8861-
LLL_Adenosine-5-monophosphate_R2AMPME282222--26.8906-
Adenosine-5-monophosphateAMPME282024--26.8935-
JJJ_Adenosine-5'-monophosphate-ME282143--26.8938-
LLL_Adenosine-5-monophosphate_R1AMPME282221--26.9044-
5-holesten-3-beta-7-alpha-diol-ME282014--27.3123-
LLL_5-holesten-3-beta-7-alpha-diol-ME282203--27.3145-
III_alpha-Tocopherol_R1alpha-TocopherolME282114--27.472-
III_alpha-Tocopherol_R2alpha-TocopherolME282115--27.4742-
alpha-Tocopherolalpha-TocopherolME282032--27.4856-
CholesterolCholesterolME282050--27.6035-
LLL_Cholesterol_R3CholesterolME282298--27.6039-
LLL_Cholesterol_R4CholesterolME282299--27.6063-
LLL_Cholesterol_R1CholesterolME282296--27.6095-
LLL_Cholesterol_R2CholesterolME282297--27.6105-
5-alpha-Coprostanol or similar oxysterol-ME282010--27.6939-
LLL_Campesterol_R2CampesterolME282292--28.318-
LLL_Campesterol_R1CampesterolME282291--28.3206-
CampesterolCampesterolME282048--28.3211-
LLL_Campesterol_R3CampesterolME282293--28.3225-
LLL_beta-Sitosterol_R2SitosterolME282289--28.961-
beta-SitosterolSitosterolME282047--28.9649-
LLL_beta-Sitosterol_R1SitosterolME282288--28.9654-
LLL_beta-Sitosterol_R3SitosterolME282290--28.9681-
LanosterolLanosterolME282150--28.9999-
Maltotriose or similar trisaccharideMaltotrioseME282669--30.5386-
LLL_Maltotriose or similar trisaccharide_R2MaltotrioseME282468--30.5454-
LLL_Maltotriose or similar trisaccharide_R1MaltotrioseME282467--30.5512-
LLL_Glyoxylic acid_R3Glyoxylic acidME282387--5.6954-
LLL_Glyoxylic acid_R2Glyoxylic acidME282386--5.6973-
LLL_Glyoxylic acid_R4Glyoxylic acidME282388--5.6975-
LLL_Glyoxylic acid_R1Glyoxylic acidME282385--5.6986-
Glyoxylic acidGlyoxylic acidME282093--5.6994-
LLL_1,2-Propanediol_R31,2-PropanediolME282156--5.8076-
LLL_1,2-Propanediol_R21,2-PropanediolME282155--5.8097-
LLL_1,2-Propanediol_R41,2-PropanediolME282157--5.811-
LLL_1,2-Propanediol_R11,2-PropanediolME282154--5.8117-
1,2-Propanediol1,2-PropanediolME281991--5.812-
LLL_2-Hydroxypyridine_R32-HydroxypyridineME282187--6.3962-
LLL_2-Hydroxypyridine_R42-HydroxypyridineME282188--6.3973-
LLL_2-Hydroxypyridine_R22-HydroxypyridineME282186--6.3986-
2-Hydroxypyridine2-HydroxypyridineME282003--6.4006-
LLL_2-Hydroxypyridine_R12-HydroxypyridineME282185--6.4006-
LLL_Tiglic acid_R1Tiglic acidME282638--6.4544-
LLL_Pyruvic acid_R3Pyruvic acidME282579--6.6626-
LLL_Pyruvic acid_R2Pyruvic acidME282578--6.6638-
LLL_Pyruvic acid_R4Pyruvic acidME282580--6.6642-
Pyruvic acidPyruvic acidME282716--6.6655-
LLL_Pyruvic acid_R1Pyruvic acidME282577--6.666-
LLL_Phenol_R2PhenolME282544--6.6782-
LLL_Phenol_R1PhenolME282543--6.682-
PhenolPhenolME282703--6.6836-
LLL_Lactic acid_R3Lactic acidME282438--6.6996-
LLL_Lactic acid_R4Lactic acidME282439--6.7004-
LLL_Lactic acid_R2Lactic acidME282437--6.7007-
Lactic acidLactic acidME282149--6.7027-
LLL_Lactic acid_R1Lactic acidME282436--6.7031-
2-Hydroxyisobutyric acid2-Hydroxyisobutyric acidME282002--6.76-
LLL_Glycolic acid_R3Glycolic acidME282383--6.9513-
Glycolic acidGlycolic acidME282091--6.9532-
LLL_Glycolic acid_R4Glycolic acidME282384--6.9537-
LLL_Glycolic acid_R2Glycolic acidME282382--6.9538-
LLL_Glycolic acid_R1Glycolic acidME282381--6.9545-
LLL_Tiglic acid_R2Tiglic acidME282639--6.9756-
Tiglic acidTiglic acidME282741--6.9759-
LLL_Alanine_R3AlanineME282225--7.3628-
LLL_Alanine_R4AlanineME282226--7.3644-
LLL_Alanine_R2AlanineME282224--7.3648-
LLL_Alanine_R1AlanineME282223--7.3661-
AlanineAlanineME282025--7.368-
LLL_2-Hydroxybutyric acid_R32-Hydroxybutyric acidME282179--7.707-
LLL_2-Hydroxybutyric acid_R42-Hydroxybutyric acidME282180--7.7087-
LLL_2-Hydroxybutyric acid_R22-Hydroxybutyric acidME282178--7.7098-
2-Hydroxybutyric acid2-Hydroxybutyric acidME282000--7.71-
LLL_2-Hydroxybutyric acid_R12-Hydroxybutyric acidME282177--7.7125-
LLL_Sarcosine_R3SarcosineME282588--7.8899-
LLL_Sarcosine_R4SarcosineME282589--7.891-
SarcosineSarcosineME282719--7.8921-
LLL_Sarcosine_R1SarcosineME282586--7.8926-
LLL_Sarcosine_R2SarcosineME282587--7.8928-
LLL_4-Hydroxypyridine_R34-PyridoneME282201--8.166-
LLL_4-Hydroxypyridine_R24-PyridoneME282200--8.1666-
4-Hydroxypyridine4-PyridoneME282008--8.1674-
LLL_4-Hydroxypyridine_R14-PyridoneME282199--8.1722-
p-CresolP-CresolME282698--8.1776-
LLL_Benzyl alcohol_R2Benzyl alcoholME282266--8.1969-
LLL_Benzyl alcohol_R3Benzyl alcoholME282267--8.1976-
Benzyl alcoholBenzyl alcoholME282041--8.2012-
LLL_p-CresolP-CresolME282534--8.2016-
LLL_Benzyl alcohol_R1Benzyl alcoholME282265--8.2017-
LLL_beta-Hydroxybutyric acid_R33-Hydroxybutyric acidME282278--8.2212-
beta-Hydroxybutyric acid3-Hydroxybutyric acidME282044--8.224-
LLL_beta-Hydroxybutyric acid_R13-Hydroxybutyric acidME282276--8.2252-
LLL_beta-Hydroxybutyric acid_R43-Hydroxybutyric acidME282279--8.2254-
LLL_beta-Hydroxybutyric acid_R23-Hydroxybutyric acidME282277--8.2257-
LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylgl...-ME282494--8.4017-
LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylgl...-ME282493--8.4025-
LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylgl...-ME282495--8.4035-
LLL_N-Methylalanine/2-Aminobutanoic acid/N-Ethylgl...-ME282492--8.4048-
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycin...-ME282685--8.4048-
LLL_O-Methylphosphate_R2MethanolphosphateME282511--8.461-
LLL_O-Methylphosphate_R3MethanolphosphateME282512--8.4756-
LLL_O-Methylphosphate_R1MethanolphosphateME282510--8.4781-
LLL_O-Methylphosphate_R4MethanolphosphateME282513--8.479-
O-MethylphosphateMethanolphosphateME282691--8.4807-
LLL_3-Aminoisobutyric acid_R33-Aminoisobutanoic acidME282194--8.7084-
LLL_3-Aminoisobutyric acid_R23-Aminoisobutanoic acidME282193--8.7096-
LLL_3-Aminoisobutyric acid_R13-Aminoisobutanoic acidME282192--8.71-
LLL_Dehydroalanine (possibly from cysteine)_R32-Aminoacrylic acidME282321--8.7761-
LLL_Dehydroalanine (possibly from cysteine)_R12-Aminoacrylic acidME282319--8.7774-
LLL_Dehydroalanine (possibly from cysteine)_R22-Aminoacrylic acidME282320--8.7774-
Dehydroalanine (possibly from cysteine)2-Aminoacrylic acidME282058--8.7775-
LLL_Dehydroalanine (possibly from cysteine)_R42-Aminoacrylic acidME282322--8.7778-
3-Aminoisobutyric acid3-Aminoisobutanoic acidME282006--8.9666-
LLL_Valine_R3ValineME282660--9.0409-
LLL_Valine_R4ValineME282661--9.0434-
ValineValineME282749--9.0442-
LLL_Valine_R2ValineME282659--9.0446-
LLL_Valine_R1ValineME282658--9.0447-
gamma-Hydroxybutyric acid4-Hydroxybutyric acidME282076--9.3518-
LLL_Urea_R4UreaME282651--9.4012-
LLL_Urea_R3UreaME282650--9.402-
LLL_Urea_R1UreaME282648--9.4049-
LLL_Urea_R2UreaME282649--9.4093-
UreaUreaME282745--9.4102-
GuaiacolGuaiacolME282094--9.4712-
LLL_GuaiacolGuaiacolME282389--9.4715-
LLL_Acetoacetic acid_R3Acetoacetic acidME282216--9.5555-
Acetoacetic acidAcetoacetic acidME282019--9.5564-
LLL_Acetoacetic acid_R1Acetoacetic acidME282214--9.5565-
LLL_Acetoacetic acid_R2Acetoacetic acidME282215--9.5587-
LLL_Benzoic acid_R3Benzoic acidME282263--9.5715-
LLL_Benzoic acid_R4Benzoic acidME282264--9.5738-
Benzoic acidBenzoic acidME282040--9.5746-
LLL_Benzoic acid_R2Benzoic acidME282262--9.5749-
LLL_Benzoic acid_R1Benzoic acidME282261--9.5753-
LLL_Ethanolamine_R3EthanolamineME282337--9.7859-
LLL_Ethanolamine_R4EthanolamineME282338--9.7887-
EthanolamineEthanolamineME282066--9.7889-
LLL_Ethanolamine_R1EthanolamineME282335--9.7897-
LLL_Ethanolamine_R2EthanolamineME282336--9.7899-
Phosphoric acidPhosphoric acidME282707--9.8069-
LLL_Phosphoric acid_R3Phosphoric acidME282552--9.807-
LLL_Phosphoric acid_R1Phosphoric acidME282550--9.813-
LLL_Phosphoric acid_R2Phosphoric acidME282551--9.8136-
LLL_Phosphoric acid_R4Phosphoric acidME282553--9.8145-
LLL_Leucine_R3LeucineME282445--9.845-
LLL_Leucine_R4LeucineME282446--9.8472-
GlycerolGlycerolME282088--9.848-
LLL_Leucine_R1LeucineME282443--9.8481-
LeucineLeucineME282152--9.8483-
LLL_Leucine_R2LeucineME282444--9.8488-
LLL_Glycerol_R3GlycerolME282371--9.8493-
LLL_Glycerol_R4GlycerolME282372--9.8517-
LLL_Glycerol_R1GlycerolME282369--9.8527-
LLL_Glycerol_R2GlycerolME282370--9.8527-
1-Pyrroline-2-carboxylic acid1-Pyrroline-2-carboxylic acidME281996--9.8992-
JJJ_1-Pyrroline-2-carboxylic acid_R2-ME282142--9.9023-
JJJ_1-Pyrroline-2-carboxylic acid_R1-ME282141--9.9043-


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