Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30513
Common Name:	Calicogorgin A
Systematic Name:	(2S)-13-(3,4-dimethyl-5-propylfuran-2-yl)-1-hydroxy-2-(methylamino)tridecan-3-one
RefMet Name:	Calicogorgin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	379.3086 (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:	C23H41NO3
InChIKey:	XCZMLTPOPVHWAU-FQEVSTJZSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
SMILES:	CCCc1c(C)c(C)c(CCCCCCCCCCC(=O)[C@H](CO)NC)o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608354
LIPID MAPS ID:	LMSP01080018
Marine Natural Products DB:	CMNPD9156
Plant Metabolite Hub(Pmhub):	MS000209917

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