Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	174931
Common Name:	Penaresidin A
Systematic Name:	(2S,3R,4S)-2-(hydroxymethyl)-4-[(11S,12S)-11-hydroxy-12-methyltetradecyl]azetidin-3-ol
RefMet Name:	Penaresidin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	329.2930 (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:	C19H39NO3
InChIKey:	VVMSPNITCDMCDP-VPAKFMSCSA-N
LIPID MAPS Category:	Sphingolipids
LIPID MAPS mainclass:	Sphingoid bases
LIPID MAPS subclass:	Sphingoid base analogs
SMILES:	CC[C@H](C)[C@H](CCCCCCCCCC[C@H]1[C@H]([C@H](CO)N1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11088797
CHEBI ID:	178698
Marine Natural Products DB:	CMNPD8128

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