Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2987
Common Name:	10,11-epoxy-chlorovulone I
Systematic Name:	methyl 9-oxo-10R-chloro-10,11S-epoxy-12S-hydroxy-5Z,7E13Z-prostatrienoate-cyclo[8,12]
RefMet Name:	10,11-Epoxy-chlorovulone I
Synonyms:	[PubChem Synonyms]
Exact Mass:	396.1704 (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:	C21H29ClO5
InChIKey:	VQTGQBDTRZNQSB-ZKVKOFCJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Clavulones and derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCC/C=C\C[C@@]1(/C(=C\C=C/CCCC(=O)OC)/C(=O)[C@@]2([C@H]1O2)Cl)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283226
LIPID MAPS ID:	LMFA03120012
Natural Products Atlas ID:	NP005668
NP-MRD ID(NMR):	NP0021147
Marine Natural Products DB:	CMNPD3401

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