RefMet Compound Details

RefMet ID	RM0160805
MW structure	90408 (View MW Metabolite Database details)
RefMet name	LacCer 19:1;O2/12:0
Alternative name	LacCer(d19:1/12:0)
Systematic name	N-(dodecanoyl)-1-beta-lactosyl-4E-nonadecasphingenine
SMILES	CCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@@H](CO)O1)O[C@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)O)O)NC(=O)C CCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 31:1;O2	View other entries in RefMet with this sum composition
Exact mass	819.570794 (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	C43H81NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C43H81NO13/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32(47)31(44-35(48)27-25-23-21-18-12-10-8-6-4-2)30-54-42-40(53)38(5 1)41(34(29-46)56-42)57-43-39(52)37(50)36(49)33(28-45)55-43/h24,26,31-34,36-43,45-47,49-53H,3-23,25,27-30H2,1-2H3,(H,44,48)/b26-24+ /t31-,32+,33+,34+,36-,37?,38?,39?,40?,41+,42+,43-/m0/s1
InChIKey	HKVSGXXOUNJRBR-RZPQZNNNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717352
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving LacCer 19:1;O2/12:0

Rxn ID	KEGG Reaction	Enzyme
R03354	Glucosylceramide + UDP-alpha-D-galactose <=> Lactosylceramide + UDP	UDP-alpha-D-galactose:beta-D-glucosyl-(1<->1)-ceramide 4-beta-D-galactosyltransferase
R03355	Lactosylceramide + H2O <=> Glucosylceramide + D-Galactose	beta-D-Galactosyl-1,4-beta-D-glucosylceramide galactohydrolase
R05937	CMP-N-acetylneuraminate + Lactosylceramide <=> CMP + GM3	CMP-N-acetylneuraminate + Lactosylceramide <=> CMP + GM3
R05938	UDP-N-acetyl-D-galactosamine + Lactosylceramide <=> UDP + GA2	UDP-N-acetyl-D-galactosamine + Lactosylceramide <=> UDP + GA2
R05971	UDP-N-acetyl-D-glucosamine + Lactosylceramide <=> UDP + Lc3Cer	UDP-N-acetyl-D-glucosamine + Lactosylceramide <=> UDP + Lc3Cer
R12960	3'-Phosphoadenylyl sulfate + Lactosylceramide <=> Adenosine 3',5'-bisphosphate + Lactosylceramide sulfate	3'-phosphoadenylyl-sulfate:lactosylceramide 3'-sulfotransferase
R12961	Lactosylceramide sulfate + H2O <=> Lactosylceramide + Sulfate	lactosylceramide-sulfate sulfohydrolase

Table of KEGG human pathways containing LacCer 19:1;O2/12:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	4
hsa00604	Glycosphingolipid biosynthesis - ganglio series	2
hsa01100	Metabolic pathways	2
hsa00601	Glycosphingolipid biosynthesis - lacto and neolacto series	1