Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	89093
Common Name:	GalCer(t15:0/31:0)
Systematic Name:	N-(hentriacontanoyl)-1-beta-galactosyl-4R-hydroxypentadecasphinganine
RefMet Name:	GalCer 15:0;O3/31:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	885.7633 (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:	C52H103NO9
InChIKey:	IVCLIAMGZHUMND-PCQDDVFCSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Neutral glycosphingolipids [SP05]
LIPID MAPS subclass:	Simple Glc series [SP0501]
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	145716146
LIPID MAPS ID:	LMSP05019DXG

Calculated physicochemical properties:

No data available

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