RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135612
RefMet name	LacCer 18:1;O2/22:0
Alternative name	LacCer(d18:1/22:0)
Systematic name	N-(docosanoyl)-1-b-lactosyl-sphing-4-enine
Synonyms	PubChem Synonyms
Sum Composition	LacCer 40:1;O2	View other entries in RefMet with this sum composition
Exact mass	945.711644 (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	C52H99NO13	View other entries in RefMet with this formula
Molecular descriptors
Molfile	31139 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10- 8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-3 9H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42?,43?,45-,46-,47+,48?,49?,50+,51+,52-/m0/s1
InChIKey	QYWVASPEUXEHSY-NNRNTGNWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Distribution of LacCer 18:1;O2/22:0 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 LacCer 18:1;O2/22:0
External Links
Pubchem CID	44260143
LIPID MAPS	LMSP0501AB06
ChEBI ID	84762
KEGG ID	C01290
HMDB ID	HMDB0011594
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving LacCer 18:1;O2/22:0

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 18:1;O2/22:0

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