12-Oxo phytodienoic acid

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Systematic / IUPAC Name: 8-{(1S,5S)-4-Oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoic acid

ID: Reference9879

Other Names: (15Z)-12-Oxophyto-10,15-dienoic acid;
(9S,13S)-12-Oxophytodienoic acid;
(9S,13S,15Z)-12-Oxo-10,15-phytodienoic acid;
12-OPDA;
12-Oxo-10,15(Z)-phytodienoic acid ; more

Formula: C18H28O3

Class: Endogenous Metabolites

Spectral Data

12-Oxo phytodienoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 2
No. of Spectra 2607
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 8/18/2020 9:19:28 AM
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Identificators

InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1
InChI Key PMTMAFAPLCGXGK-JMTMCXQRSA-N
Canonical SMILES CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
CAS 85551106
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Other Names (15Z)-12-Oxophyto-10,15-dienoic acid;
(9S,13S)-12-Oxophytodienoic acid;
(9S,13S,15Z)-12-Oxo-10,15-phytodienoic acid;
12-OPDA;
12-Oxo-10,15(Z)-phytodienoic acid;
12-Oxo-PDA;
9(S),13(S)-12-Oxo-PDA;
cis-(+)-12-Oxo-phytodienoic acid;
2-Cyclopentene-1-octanoic acid, 4-oxo-5-(2-pentenyl)-, [1S-[1α,5α(Z)]]-;
2-Cyclopentene-1-octanoic acid, 4-oxo-5-[(2Z)-2-pentenyl]-, (1S,5S)-;
4-Oxo-5-(2-pentenyl)-2-cyclopentene-1-octanoic acid;
8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid;
8-{(1S,5S)-4-Oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid

In Other Databases

KEGG C01226
ChemSpider 4444088
PubChem 5280411
ChEBI CHEBI:15560