Structure Database (LMSD)

Common Name
3-Methyl-2Z,4E-decadienoic acid
Systematic Name
Synonyms
LM ID
LMFA01031237
Formula
C11H18O2
Exact Mass
Calculate m/z
182.13068
Sum Composition
FA 11:2
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]

String Representations

InChiKey (Click to copy)
HBIHEKAVUPUBGT-GOJKSUSPSA-N
InChi (Click to copy)
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-10(2)9-11(12)13/h7-9H,3-6H2,1-2H3,(H,12,13)/b8-7+,10-9-
SMILES (Click to copy)
C(/C=C(/C)\C=C\CCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Microbulbifer sp. (#1908541)
Gammaproteobacteria (#1236)
Isolation and biosynthesis of an unsaturated fatty acid with unusual methylation pattern from a coral-associated bacterium Microbulbifer sp.,
Beilstein J Org Chem, 2019
Pubmed ID: 31666867

Other Databases

PubChem CID
146683540

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 208.52
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.15
Molar Refractivity 54.67

Admin

Created at
26th Feb 2021
Updated at
30th Sep 2021