RefMet Compound Details

MW structure	33067 (View MW Metabolite Database details)
RefMet name	GM3 18:1;O2/24:0
Alternative name	GM3(d18:1/24:0)
Systematic name	NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/24:0)
SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([C@H]([C@@H](C(CO)O1)O[C@H]1C([C@H]([C@H](C(CO)O1)O)O[C@@]1(CC([ C@H](C([C@@H]([C@@H](CO)O)O)O1)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	GM3 42:1;O2	View other entries in RefMet with this sum composition
Exact mass	1264.838365 (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	C65H120N2O21	View other entries in RefMet with this formula
InChI	InChI=1S/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17- 15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71) 60(87-65)54(76)49(74)41-68/h36,38,46-51,53-63,68-70,72-74,76-80H,4-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b38-36+/t46-,47 +,48?,49+,50?,51?,53+,54+,55-,56+,57?,58?,59+,60?,61-,62+,63-,65-/m0/s1
InChIKey	JUZJEIYRVNAPCT-FGPNDOOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Gangliosides
Pubchem CID	44262040
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)