Structure database (LMSD)

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LM IDLMFA02000187
Common Nameβ-Dimorphecolic acid
Systematic Name9S-hydroxy-10E,12E-octadecadienoic acid
Synonyms10,12-Octadecadienoic acid, 9-hydroxy-, [S-(E,E)]-; (S)-9-Hydroxy-10-trans,12-
trans-octadecadienoic acid; (S)-9-Hydroxy-10E,12E-octadecadienoic acid; (S)-9-
Hydroxy-trans,trans-10,12-octadecadienoic acid; (S)-9-Hydroxy-trans,trans-
octadecadienoic acid; (S)-
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:2;O
LIPIDAT ID4795
PubChem CID5312829
HMDB IDHMDB10223
InChIKeyNPDSHTNEKLQQIJ-RUDINFOGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+/t17-/m1/s1
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SMILES
C(CCCCCCC[C@H](O)/C=C/C=C/CCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
338.41Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.14Molar
Refractivity
88.90