Structure Database (LMSD)

Common Name
Lahorenoic acid A
Systematic Name
6-(2-((E)-3-oxobut-1-enyl)phenyl)hexanoic acid
Synonyms
LM ID
LMFA01140117
Formula
C16H20O3
Exact Mass
Calculate m/z
260.141245
Sum Composition
FA 16:6;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]
Carbocyclic fatty acids [FA0114]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudomonas chlororaphis subsp. aurantiaca PB-St2 (#1415170)
Gammaproteobacteria (#1236)
Lahorenoic acids A-C, ortho-dialkyl-substituted aromatic acids from the biocontrol strain Pseudomonas aurantiaca PB-St2.,
J Nat Prod, 2013
Pubmed ID: 23402329

String Representations

InChiKey (Click to copy)
LIQKTQMCDRLBJR-VAWYXSNFSA-N
InChi (Click to copy)
InChI=1S/C16H20O3/c1-13(17)11-12-15-9-6-5-8-14(15)7-3-2-4-10-16(18)19/h5-6,8-9,11-12H,2-4,7,10H2,1H3,(H,18,19)/b12-11+
SMILES (Click to copy)
C1(/C=C/C(=O)C)C=CC=CC=1CCCCCC(O)=O

Other Databases

PubChem CID
71578966

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 272.63
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.48
Molar Refractivity 75.96

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Created at
27th Oct 2024
Updated at
27th Oct 2024