Structure Database (LMSD)

Common Name
Isoricinoleic acid
Systematic Name
9S-hydroxy-12Z-Octadecenoic acid
Synonyms
  • Strophanthus acid
  • 12-Octadecenoic acid, 9-hydroxy-, (9S,12Z)-
LM ID
LMFA02000292
Formula
C18H34O3
Exact Mass
Calculate m/z
298.250795
Sum Composition
FA 18:1;O
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)
BNZYDQIAPCVNAT-BQLWYNFJSA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-/t17-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)CC/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
131839803
PlantFA ID
10276

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 341.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 88.99

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Created at
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Updated at
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