Structure Database (LMSD)

Common Name
13-hydroxy-9Z,12Z-octadecadienoic acid
Systematic Name
13-hydroxyoctadeca-9Z,12Z-dienoic acid
Synonyms
  • 13-hydroxyoctadeca-9Z,12Z-dienoic acid
LM ID
LMFA02000356
Formula
C18H32O3
Exact Mass
Calculate m/z
296.235145
Sum Composition
FA 18:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

References

Reference
Polyunsaturated fatty acids production and transformation by Mortierella alpina and anaerobic bacteria. Jun Ogawa, Eiji Sakuradani, Shigenobu Kishino, Akinori Ando, Kenzo Yokozeki and Sakayu Shimizu. European Journal of Lipid Science and Technology. Special Issue: Euro Fed Lipid Highlights. Volume 114, Issue 10. , October 2012, pp. 1107-1113.

https://onlinelibrary.wiley.com/doi/full/10.1002/ejlt.201200069

String Representations

InChiKey (Click to copy)
KJXHHTPQSFDEKB-ZKMIVQISSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,15,19H,2-6,8,10-14,16H2,1H3,(H,20,21)/b9-7-,17-15+
SMILES (Click to copy)
C(=C/CCCCCCCC(O)=O)/C/C=C(/O)\CCCCC

Other Databases

PubChem CID
9839164

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 338.41
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.77
Molar Refractivity 88.57

Admin

Created at
26th Jun 2019
Updated at
26th Jun 2019