Structure Database (LMSD)

Common Name
13S-HODTA
Systematic Name
13S-hydroxy-6Z,9Z,11E,15Z-octadecatetraenoic acid
Synonyms
LM ID
LMFA02000373
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laminaria sinclairii (#169770)
Phaeophyceae (#2870)
Divinyl ethers and hydroxy fatty acids from three species of Laminaria (brown algae).,
Lipids, 1993
Pubmed ID: 8231653

String Representations

InChiKey (Click to copy)
NGBYXHBSPUAWMR-AYGRKINNSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3-4,6-7,9,11-12,15,17,19H,2,5,8,10,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,11-3-,15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

Other Databases

PubChem CID
101936069

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.69
Molar Refractivity 88.71

Admin

Created at
6th Aug 2020
Updated at
28th Jan 2021