Structure Database (LMSD)

Common Name
13-Hydroxy-3E,9Z,11E-octadecatrienoic acid
Systematic Name
13-Hydroxy-3E,9Z,11E-octadecatrienoic acid
Synonyms
  • 13-Hydroxy-3,9,11-octadecatrienoic acid, (E,Z,E)-
  • 13-Hydroxy-3t,9c,11t-octadecatrienoic acid
LM ID
LMFA02000301
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Curated
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)
CAIMZJYSCLVTDV-KJLLYAGXSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9-10,12-13,15,17,19H,2-6,8,11,14,16H2,1H3,(H,20,21)/b9-7-,13-10+,15-12+
SMILES (Click to copy)
C(C/C=C/CCCC/C=C\C=C\C(O)CCCCC)(=O)O

Other Databases

PubChem CID
131839805
PlantFA ID
10584

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.92
Molar Refractivity 88.8

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Created at
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Updated at
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