Structure Database (LMSD)

Common Name
12,13-DiHOME
Systematic Name
12,13-dihydroxy-9Z-octadecenoic acid
Synonyms
  • (9Z)-12,13-Dihydroxyoctadec-9-enoic acid
LM ID
LMFA02000230
Formula
C18H34O4
Exact Mass
Calculate m/z
314.24571
Sum Composition
FA 18:1;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)
CQSLTKIXAJTQGA-FLIBITNWSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
SMILES (Click to copy)
OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC

Other Databases

KEGG ID
C14829
HMDB ID
HMDB0004705
CHEBI ID
72665
PubChem CID
10236635
SwissLipids ID
SLM:000501362

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 349.84
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.62
Molar Refractivity 90.89

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Created at
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Updated at
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