Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70105
Common Name:	13(S)-EOD
Systematic Name:	(Z)-11-[(3R)-3-pentyloxiran-2-ylidene]undec-9-enoic acid
Synonyms:	AC1NQXGB; (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid; C04594; (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate; (Z)-11-[(3R)-3-pentyloxiran-2-ylidene]undec-9-enoic acid [PubChem Synonyms]
Exact Mass:	294.2195 (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:	C18H30O3
InChIKey:	ZFVKKBAQVWQQHP-YJRMMAQJSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CCCCC[C@@H]1C(=C/C=C\CCCCCCCC(=O)O)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280703
KEGG ID:	C04594
Plant Metabolite Hub(Pmhub):	MS000018419

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