Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2979
Common Name:	Clavulone IV
Systematic Name:	methyl 4R,12S-diacetoxy-9-oxo-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
RefMet Name:	Clavulone IV
Synonyms:	[PubChem Synonyms]
Exact Mass:	446.2305 (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:	C25H34O7
InChIKey:	QXSYLWTUKSQQCP-FKVRNRQVSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Clavulones and derivatives
SMILES:	CCCCC/C=C\C[C@@]1(C=CC(=O)/C/1=C\C=C/[C@@H](CCC(=O)OC)OC(=O)C)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:	5282267
LIPID MAPS ID:	LMFA03120004
CHEBI ID:	34645
KEGG ID:	C13814
EPA CompTox DB:	DTXCID801070391
Marine Natural Products DB:	CMNPD2046

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