Structure Database (LMSD)

Common Name
alpha-artemisic acid
Systematic Name
13-hydroxy-9E,11E-octadecadienoic acid
Synonyms
  • 13-hydroxy-trans-9,trans-11-octadecadienoic acid
LM ID
LMFA02000155
Formula
C18H32O3
Exact Mass
Calculate m/z
296.235145
Sum Composition
FA 18:2;O
Status
Active
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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)
HNICUWMFWZBIFP-KDFHGORWSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
SMILES (Click to copy)
C(/C=C/C(O)CCCCC)=C\CCCCCCCC(=O)O

Other Databases

CHEBI ID
165772
PubChem CID
5282948

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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