Structure Database (LMSD)

Common Name
12-oxo-PDA
Systematic Name
(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoic acid
Synonyms
  • (9S,13S)-12-oxo-phytodienoic acid
LM ID
LMFA02010001
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)
PMTMAFAPLCGXGK-JMTMCXQRSA-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/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1
SMILES (Click to copy)
C(CCCCCCC(=O)O)[C@H]1C=CC(=O)[C@H]1C/C=C\CC

References

Other Databases

KEGG ID
CHEBI ID
LIPIDBANK ID
DFA8159
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
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 4.53
Molar Refractivity 85.13

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Created at
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Updated at
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