Structure Database (LMSD)

Common Name
8,9-Epoxy-2Z-decene-4,6-diynoic acid
Systematic Name
8,9-Epoxy-2Z-decene-4,6-diynoic acid
Synonyms
  • 8,9-Epoxy-2-decene-4,6-diynoic acid, (Z)-
  • 8,9-Epoxy-Z-Matricaric acid
  • 8(9)-Epoxy-2Z-decene-4,6-diynoic acid
LM ID
LMFA01070027
Formula
C10H8O3
Exact Mass
Calculate m/z
176.047345
Sum Composition
FA 10:6;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]
Epoxy fatty acids [FA0107]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
UBMRQHZPEXIXEJ-ALCCZGGFSA-N
InChi (Click to copy)
InChI=1S/C10H8O3/c1-8-9(13-8)6-4-2-3-5-7-10(11)12/h5,7-9H,1H3,(H,11,12)/b7-5-
SMILES (Click to copy)
C(/C=C\C#CC#CC1OC1C)(=O)O

Other Databases

CHEBI ID
187304
PubChem CID
131839786
PlantFA ID
10511

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 179.73
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.99
Molar Refractivity 47.69

Admin

Created at
-
Updated at
-