Structure Database (LMSD)

O OH O
Common Name
10,13-Epoxy-11-methyloctadeca-10,12-dienoic acid
Systematic Name
9-(3-Methyl-5-pentylfuran-2-yl)nonanoic acid
Synonyms
  • 9-(3-methyl-5-pentylfuran-2-yl)-nonanoic acid
  • 3-Methyl-5-pentyl-2-furannonanoic acid
  • 9M5
LM ID
LMFA01150005
Formula
C19H32O3
Exact Mass
Calculate m/z
308.235145
Sum Composition
FA 19:3;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]
Heterocyclic fatty acids [FA0115]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
TUQVXFOSXOCQCM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)
SMILES (Click to copy)
C(O)(=O)CCCCCCCCC1OC(CCCCC)=CC=1C

References

Other Databases

HMDB ID
HMDB0031091
CHEBI ID
177831
PubChem CID
3085134
PlantFA ID
10507

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 332.45
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.68
Molar Refractivity 90.33

Admin

Created at
-
Updated at
-