Structure database (LMSD)

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LM IDLMFA02000292
Common NameIsoricinoleic acid
Systematic Name9S-hydroxy-12Z-Octadecenoic acid
SynonymsStrophanthus acid; 12-Octadecenoic acid, 9-hydroxy-, (9S,12Z)-
Exact Mass
298.2508 (neutral)    Calculate m/z:
FormulaC18H34O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID131839803
PlantFA ID10276
InChIKeyBNZYDQIAPCVNAT-BQLWYNFJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C(CCCCCCC[C@H](O)CC/C=C\CCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
341.05Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.37Molar
Refractivity
88.99