Structure Database (LMSD)

Common Name
beta-Dimorphecolic acid
Systematic Name
9S-hydroxy-10E,12E-octadecadienoic acid
Synonyms
  • 10,12-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)-
LM ID
LMFA02000187
Formula
C18H32O3
Exact Mass
Calculate m/z
296.235145
Sum Composition
FA 18:2;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)
NPDSHTNEKLQQIJ-RUDINFOGSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/C=C/CCCCC)(=O)O

Other Databases

LIPIDAT ID
4795
HMDB ID
HMDB10223
CHEBI ID
190309
PubChem CID
5312829

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 338.41
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.14
Molar Refractivity 88.90

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Created at
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Updated at
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