9S,13R-12-Oxophytodienoic acid

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Systematic / IUPAC Name: 8-[(1S,5R)-4-Oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid

ID: Reference7975

Other Names: 13-epi-12-Oxo PDA ;
13-epi-12-Oxo phytodienoic acid;
WHW

Formula: C18H28O3

Spectral Data

9S,13R-12-Oxophytodienoic 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 Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 161
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 5/17/2018 8:15:11 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-TTXFDSJOSA-N
Canonical SMILES CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
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Other Names 13-epi-12-Oxo PDA ;
13-epi-12-Oxo phytodienoic acid;
WHW

In Other Databases

ChEMBL CHEMBL3120607
PubChem 14037063
ChemSpider 29341844