Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30532
Common Name:	Calyxinin
Systematic Name:	(2S,3S,26R,27S)-2,27-diamino-3,26,28-trihydroxyoctacosan-11-one
RefMet Name:	Calyxinin
Synonyms:	[PubChem Synonyms]
Exact Mass:	486.4397 (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:	C28H58N2O4
InChIKey:	UPVBMGUHAOGASW-KZZMTEEBSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
SMILES:	C[C@@H]([C@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608366
LIPID MAPS ID:	LMSP01080037

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