Structure Database (LMSD)

Systematic Name
10,11-dihydroxyoctadeca-9E,12Z-dienoic acid
Synonyms
LM ID
LMFA02000364
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
GJGSSMGEAZMVTN-FXYWYECCSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22)/b13-10-,14-11+
SMILES (Click to copy)
C(CCCCCC/C=C/C(O)C(O)/C=C\CCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus flavus (#5059)
Eurotiomycetes (#147545)
Steroids and an oxylipin from an algicolous isolate of Aspergillus flavus.,
Magn Reson Chem, 2011
Pubmed ID: 21452344

Other Databases

PubChem CID
138393168

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 347.20
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.40
Molar Refractivity 90.80

Admin

Created at
29th May 2020
Updated at
11th Feb 2021