Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30703
Common Name:	Cer(t18:0/20:0(2OH))
Systematic Name:	N-(2-hydroxyeicosanoyl)-4R-hydroxysphinganine
Synonyms:	N-(2-hydroxyeicosanoyl)-hydroxysphinganine [PubChem Synonyms]
Exact Mass:	627.5802 (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:	C38H77NO5
InChIKey:	RYCCNLKFNBMCIU-FXKDJHKMSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Ceramides [SP02]
LIPID MAPS subclass:	N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
SMILES:	CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	70678864
LIPID MAPS ID:	LMSP02030017
CHEBI ID:	67030

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