Structure Database (LMSD)

Common Name
Agonandric acid
Systematic Name
8-hydroxy-11E-octadecen-9-ynoic acid
Synonyms
  • Ximenynolic acid
  • 11-Octadecen-9-ynoic acid, 8-hydroxy-, (E)-
  • Ximenynic acid, 8-hydroxy-
LM ID
LMFA01050307
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Agonandra (#50110)
Magnoliopsida (#3398)
Agonandra seed oil – An excellent source of a truly multifunctional fatty acid,
Fett/Lipid, 1998

String Representations

InChiKey (Click to copy)
OTAWOAZBNLPFQR-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-7+
SMILES (Click to copy)
C(CCCCCCC(O)C#C/C=C/CCCCCC)(=O)O

Other Databases

LIPIDAT ID
4865
CHEBI ID
193262
PubChem CID
22590937
PlantFA ID
10277

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.59
Molar Refractivity 87.53

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Created at
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Updated at
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