Structure Database (LMSD)

Common Name
Oropheic acid
Systematic Name
Octadec-17-en-9,11,13-triynoic acid
Synonyms
LM ID
LMFA01031277
Formula
C18H22O2
Exact Mass
Calculate m/z
270.16198
Sum Composition
FA 18:7
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Orophea enneandra (#235778)
Magnoliopsida (#3398)
Use of on-flow LC/1H NMR for the study of an antioxidant fraction from Orophea enneandra and isolation of a polyacetylene, lignans, and a tocopherol derivative.,
J Nat Prod, 1998
Pubmed ID: 9868150

String Representations

InChiKey (Click to copy)
YESBZXSFUYCBEH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-4,11-17H2,(H,19,20)
SMILES (Click to copy)
C(CCCCCCCC#CC#CC#CCCC=C)(=O)O

Other Databases

PubChem CID
10730773

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 316.42
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.78
Molar Refractivity 82.71

Admin

Created at
24th May 2022
Updated at
24th May 2022