Structure Database (LMSD)

Common Name
Athanacalvic acid
Systematic Name
9-hydroxy-9E,16Z-octadecadiene-12,14-diynoic acid
Synonyms
  • 9-hydroxyoctadeca-9E,16Z-diene-12,14-diynoic acid
LM ID
LMFA01031032
Formula
C18H24O3
Exact Mass
Calculate m/z
288.172545
Sum Composition
FA 18:5;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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Inulanthera calva (#127985)
Magnoliopsida (#3398)
https://lipidlibrary.aocs.org/resource-material/trivial-names-of-fatty-acids-part-1

String Representations

InChiKey (Click to copy)
YGKPGQOXPTVNFQ-VHDWVOKZSA-N
InChi (Click to copy)
InChI=1S/C18H24O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h2-3,14,19H,7,9-13,15-16H2,1H3,(H,20,21)/b3-2-,17-14+
SMILES (Click to copy)
C(CCCCCCC/C(/O)=C\CC#CC#C/C=C\C)(=O)O

Other Databases

PubChem CID
131839745

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 327.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.22
Molar Refractivity 85.65

Admin

Created at
-
Updated at
22nd Aug 2022