Structure Database (LMSD)

Common Name
6(Z),9(Z),15(Z)-12,13-DiHOTrE-SDA
Systematic Name
12,13-dihydroxy-octadeca-6Z,9Z,15Z-trienoic acid
Synonyms
LM ID
LMFA02000434
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Oxylipin Standard

String Representations

InChiKey (Click to copy)
ZXDQHWZYUWRXSZ-OMKQWHBQSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3-5,8,10-11,16-17,19-20H,2,6-7,9,12-15H2,1H3,(H,21,22)/b5-4-,10-3-,11-8-
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 344.56
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.17
Molar Refractivity 90.70

Admin

Created at
26th Nov 2024
Updated at
26th Nov 2024