RefMet Compound Details

RefMet ID	RM0160303
MW structure	90458 (View MW Metabolite Database details)
RefMet name	LacCer 20:0;O2/32:0
Alternative name	LacCer(d20:0/32:0)
Systematic name	N-(dotriacontanoyl)-1-beta-lactosyl-eicosasphinganine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[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)[C@@H](CCCCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 52:0;O2	View other entries in RefMet with this sum composition
Exact mass	1115.915094 (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	C64H125NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C64H125NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-56(69)65-52(53(68)47 -45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2)51-75-63-61(74)59(72)62(55(50-67)77-63)78-64-60(73)58(71)57(70)54(49-66)76-64/h52-55, 57-64,66-68,70-74H,3-51H2,1-2H3,(H,65,69)/t52-,53+,54+,55+,57-,58?,59?,60?,61?,62+,63+,64-/m0/s1
InChIKey	MSEOSOCNAIHBPP-YYKGFJDXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717402
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving LacCer 20:0;O2/32:0

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 20:0;O2/32:0

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