Structure Database (LMSD)

Common Name
9K,12,13-diHODE
Systematic Name
9-oxo-12,13-dihydroxy-10E,15Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000058
Formula
C18H30O5
Exact Mass
Calculate m/z
326.209325
Sum Composition
FA 18:3;O3
Status
Curated
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]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
PLHUEKVESBJIRC-MKZMYESJSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-14,16-17,20-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+
SMILES (Click to copy)
C(CCCCCCCC(=O)/C=C/C(O)C(O)C/C=C\CC)(=O)O

Other Databases

CHEBI ID
176387
PubChem CID
52921872

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 353.35
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.58
Molar Refractivity 91.19

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Created at
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Updated at
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