RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0039779
RefMet name	Deoxyloganic acid tetraacetate
Systematic name	(1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	528.184291 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C24H32O13	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69718 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25 /h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/t10-,15?,17+,18?,19+,20-,21+,23-,24-/m0/s1
InChIKey	HFOBQUGXWUWGIR-AXTCNCOPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1CCC2C(=CO[C@H](C12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Other Isoprenoids
Distribution of Deoxyloganic acid tetraacetate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Deoxyloganic acid tetraacetate
External Links
Pubchem CID	118701456
ChEBI ID	4417
KEGG ID	C11647
HMDB ID	HMDB0037028
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)