Structure Database (LMSD)

Common Name
5,6-DiHODE
Systematic Name
5,6-Dihydroxy-9Z,12Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000461
Formula
C18H32O4
Exact Mass
Calculate m/z
312.230061
Sum Composition
FA 18:2;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]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OHKQKWBPPNTVMR-HZJYTTRNSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(19)17(20)14-12-15-18(21)22/h6-7,9-10,16-17,19-20H,2-5,8,11-15H2,1H3,(H,21,22)/b7-6-,10-9-
SMILES (Click to copy)
C(CCCC(O)C(O)CC/C=C\C/C=C\CCCCC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
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
19th Dec 2024
Updated at
19th Dec 2024