Structure Database (LMSD)

Common Name
Dinor-iso-12-oxo-phytodienoic acid
Systematic Name
6-[3-oxo-2-[(Z)-pent-2-enyl]cyclopenten-1-yl]hexanoic acid
Synonyms
  • dinor-iso-12-OPDA
LM ID
LMFA02010021
Status
Active
Exact Mass
Calculate m/z
264.172545
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)
PYOZWWIHFJKWLJ-HYXAFXHYSA-N
InChi (Click to copy)
InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5H,2,4,6-12H2,1H3,(H,18,19)/b5-3-
SMILES (Click to copy)
C(CCCCC(=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 19
Rings 1
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 288.81
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.04
Molar Refractivity 76.04

Admin

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