Structure Database (LMSD)

Common Name
9,14-DiHODE
Systematic Name
9,14-dihydroxy-10,12-octadecadienoic acid
Synonyms
LM ID
LMFA02000167
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

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)
NYDHMIHPIKWYLF-UTLPMFLDSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-11-16(19)13-9-10-14-17(20)12-7-5-4-6-8-15-18(21)22/h9-10,13-14,16-17,19-20H,2-8,11-12,15H2,1H3,(H,21,22)/b13-9+,14-10+
SMILES (Click to copy)
C(=C/C=C/C(O)CCCC)\C(O)CCCCCCCC(=O)O

Other Databases

CHEBI ID
165754
PubChem CID
5282964

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

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Created at
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Updated at
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