Structure database (LMSD)

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LM IDLMFA01050549
Common Name9R-hydroxy-10E,12E-octadecadienoic acid, methyl ester
Systematic NameMethyl 9R-hydroxy-10E,12E-octadecadienoate
Synonyms10,12-Octadecadienoic acid, 9-hydroxy-, methyl ester, (9R,10E,12E)-; 10,12-
Octadecadienoic acid, 9-hydroxy-, methyl ester, (E,E)-D-(+)-; 10,12-
Octadecadienoic acid, 9-hydroxy-, methyl ester, [R-(E,E)]-
Exact Mass
310.2508 (neutral)    Calculate m/z:
FormulaC19H34O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
AbbrevFA 19:2;O
PubChem CID90474977
CHEBI ID183573
PlantFA ID10283
InChIKeyWRXGTVUDZZBNPN-UGZMQUNVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,12,15,18,20H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7+,15-12+/t18-/m0/s1
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SMILES
C(CCCCCCC[C@@H](O)/C=C/C=C/CCCCC)(=O)OC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
355.71Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.23Molar
Refractivity
93.28