Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	33063
Common Name:	GM3(d18:1/16:0)
Systematic Name:	NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)
RefMet Name:	GM3 18:1;O2/16:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	1152.7132 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C57H104N2O21
InChIKey:	NURCPIMQAUMKKZ-ORNMTBJMSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Acidic glycosphingolipids [SP06]
LIPID MAPS subclass:	Gangliosides [SP0601]
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44262036
LIPID MAPS ID:	LMSP0601AJ01

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y