Structure Database (LMSD)

Common Name
9-hydroxy-10-Octadecen-12-ynoic acid
Systematic Name
9S-hydroxy-10E-Octadecen-12-ynoic acid
Synonyms
  • 10-Octadecen-12-ynoic acid, 9-hydroxy-, (9S,10E)-
  • S-9-Hydroxy-E-10-octadecen-12-ynoic acid
  • S-9-Hydroxy-E-10-octadecen-12-insaeure
  • 9-Hydroxy-10t-octadecen-12-ynoic acid
  • 9-Hydroxy-10t-octadecen-12-insaeure
LM ID
LMFA01031025
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
AUBZNAUZNGCKAN-GWKQRERASA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/C#CCCCCC)(=O)O

Other Databases

CHEBI ID
186674
PubChem CID
20054934
PlantFA ID
10281

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.59
Molar Refractivity 87.53

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Created at
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Updated at
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