Structure Database (LMSD)

Common Name
9-HODE
Systematic Name
9-hydroxy-10E,12Z-octadecadienoic acid
Synonyms
  • 9-hydroxy-trans-10,cis-12-octadecadienoic acid
LM ID
LMFA02000151
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
View MassBank spectra
View ion mobility data

Classification

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

String Representations

InChiKey (Click to copy)
NPDSHTNEKLQQIJ-ZJHFMPGASA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
SMILES (Click to copy)
C(CCCCCCC(=O)O)C(O)/C=C/C=C\CCCCC

Other Databases

HMDB ID
HMDB0062652
CHEBI ID
68946
PubChem CID
5282944
Cayman ID
38400

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 5.14
Molar Refractivity 88.90

Admin

Created at
-
Updated at
-