Structure Database (LMSD)

Common Name
iso-12-oxo-PDA
Systematic Name
8-[3-oxo-2-[(Z)-pent-2-enyl]cyclopenten-1-yl]octanoic acid
Synonyms
  • 15(Z)-12-oxo-9(13),15-phytodienoic acid
  • iso-12-OPDA
  • Tetrahydrodicranenone B
LM ID
LMFA02010020
Status
Active
Exact Mass
Calculate m/z
292.203845
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RHVWQVSLVMXMBR-CLTKARDFSA-N
InChi (Click to copy)
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/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-
SMILES (Click to copy)
C(CCCCCCC(=O)O)C1CCC(=O)C=1C/C=C\CC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physcomitrium patens (#3218)
Bryopsida (#3214)
Lipoxygenase pathway in model bryophytes: 12-oxo-9(13),15-phytodienoic acid is a predominant oxylipin in Physcomitrella patens.,
Phytochemistry, 2020
Pubmed ID: 33059187

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 323.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.82
Molar Refractivity 85.27

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Created at
6th May 2022
Updated at
6th May 2022