Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2976
Common Name:	Clavulone I
Systematic Name:	methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
RefMet Name:	Clavulone I
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-NTJQXXRSSA-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:	5282264
LIPID MAPS ID:	LMFA03120001
CHEBI ID:	34642
KEGG ID:	C13810
EPA CompTox DB:	DTXCID801070391
Marine Natural Products DB:	CMNPD2047
Plant Metabolite Hub(Pmhub):	MS000023392

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