Structure Database (LMSD)

Common Name
4-oxo-2E-nonenoic acid
Systematic Name
4-oxo-2E-nonenoic acid
Synonyms
LM ID
LMFA01060228
Formula
C9H14O3
Exact Mass
Calculate m/z
170.094295
Sum Composition
FA 9:2;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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
QHYBPAALYZNWPK-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C9H14O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-7H,2-5H2,1H3,(H,11,12)/b7-6+
SMILES (Click to copy)
C(/C=C/C(=O)CCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces olivaceus (#47716)
Actinomycetes (#1760)
(E)-4-oxonon-2-enoic acid, an antibiotically active fatty acid produced by Streptomyces olivaceus Tü 4018.,
J Antibiot (Tokyo), 1996
Pubmed ID: 8823520

Other Databases

PubChem CID
6293976

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 182.71
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.78
Molar Refractivity 45.92

Admin

Created at
21st Jun 2020
Updated at
22nd Jun 2020