RefMet Compound Details

MW structure	33066 (View MW Metabolite Database details)
RefMet name	GM3 18:1;O2/22:0
Alternative name	GM3(d18:1/22:0)
Systematic name	NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=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 40:1;O2	View other entries in RefMet with this sum composition
Exact mass	1236.807065 (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	C63H116N2O21	View other entries in RefMet with this formula
InChI	InChI=1S/C63H116N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13- 11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85- 63)52(74)47(72)39-66/h34,36,44-49,51-61,66-68,70-72,74-78H,4-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b36-34+/t44-,45+,46?, 47+,48?,49?,51+,52+,53-,54+,55?,56?,57+,58?,59-,60+,61-,63-/m0/s1
InChIKey	KTKHFEPBOUGPQO-RSHRGPKNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Gangliosides
Pubchem CID	44262039
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)