Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71023
Common Name:	12,13(S)-EOT
Systematic Name:	(Z,11Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid
RefMet Name:	12,13(S)-EOT
Synonyms:	(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid; 12,13(S)-EOTrE; (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate; (9Z,15Z)-(13S)-12,13-epoxyoctadeca-9,11,15-trienoate; C04672 [PubChem Synonyms]
Exact Mass:	292.2038 (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:	C18H28O3
InChIKey:	YZBZORUZOSCZRN-DCUPSMFCSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Fatty acids
SMILES:	CC/C=CC[C@H]1/C(=C/C=CCCCCCCCC(=O)O)/O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	20843328
CHEBI ID:	136633
KEGG ID:	C04672
Plant Metabolite Hub(Pmhub):	MS000016001

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.