RefMet Compound Details

RefMet ID	RM0135628
MW structure	33063 (View MW Metabolite Database details)
RefMet name	GM3 18:1;O2/16:0
Alternative name	GM3(d18:1/16:0)
Systematic name	NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)
SMILES	CCCCCCCCCCCCC/C=C/[C@H]([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)NC(=O)CCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	GM3 34:1;O2	View other entries in RefMet with this sum composition
Exact mass	1152.713164 (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	C57H104N2O21	View other entries in RefMet with this formula
InChI	InChI=1S/C57H104N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(64)38(59-44(67)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-75-5 4-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33- 60/h28,30,38-43,45-55,60-62,64-66,68-72H,4-27,29,31-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/b30-28+/t38-,39+,40?,41+,42?,43?,45+,46 +,47-,48+,49?,50?,51+,52?,53-,54+,55-,57-/m0/s1
InChIKey	NURCPIMQAUMKKZ-ORNMTBJMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Gangliosides
Pubchem CID	44262036
ChEBI ID	84674
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)