Structure Database (LMSD)

OH O O
Common Name
Methyl 8-hydroxy-11E,17-Octadecadien-9-ynoate
Systematic Name
Methyl 8-hydroxy-11E,17-Octadecadien-9-ynoate
Synonyms
  • 11,17-Octadecadien-9-ynoic acid, 8-hydroxy-, methyl ester, (E)-
  • 8-Hydroxyoctadeca-11t,17-dien-9-ynoic acid, methyl ester
LM ID
LMFA01031056
Formula
C19H30O3
Exact Mass
Calculate m/z
306.219495
Sum Composition
FA 19:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Fatty esters [FA07]
Short fatty esters [FA0710]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
FSRPQTYQXGVZDZ-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h3,8-9,18,20H,1,4-7,10-11,13-14,16-17H2,2H3/b9-8+
SMILES (Click to copy)
C(CCCCCCC(O)C#C/C=C/CCCCC=C)(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acanthosyris (#136850)
Magnoliopsida (#3398)
New acetylenic fatty acids from Acanthosyris spinescens seed oil.,
Biochemistry, 1966
Pubmed ID: 4287374

Other Databases

CHEBI ID
173220
PubChem CID
129727626
PlantFA ID
10460

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 350.43
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.45
Molar Refractivity 91.82

Admin

Created at
-
Updated at
7th Jun 2022