Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2999
Common Name:	Clavirin I
Systematic Name:	9-oxo-12S-acetoxy-2,3,4,5-tetranor-7Z,10Z,14Z-prostatetrienaldehyde-cyclo[8,12]
RefMet Name:	Clavirin I
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.1518 (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:	C17H22O4
InChIKey:	GQEGEZIKMJIZMB-YSFYDQBUSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Clavulones and derivatives
SMILES:	CCCCC/C=CC[C@@]1(C=CC(=O)/C/1=CC=O)OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283240
LIPID MAPS ID:	LMFA03120025
CHEBI ID:	137834
Marine Natural Products DB:	CMNPD10606
Plant Metabolite Hub(Pmhub):	MS000139531

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