Structure Database (LMSD)
Common Name
Lahorenoic acid B
Systematic Name
Methyl 6-(2-((E)-3-oxobut-1-enyl)phenyl)hexanoate
Synonyms
LM ID
LMFA07100017
Formula
Exact Mass
Calculate m/z
274.156895
Sum Composition
Status
Active
3D model of Lahorenoic acid B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
J Nat Prod, 2013
Pubmed ID:
23402329
String Representations
InChiKey (Click to copy)
BYTVKDVESHEQOK-OUKQBFOZSA-N
InChi (Click to copy)
InChI=1S/C17H22O3/c1-14(18)12-13-16-10-7-6-9-15(16)8-4-3-5-11-17(19)20-2/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3/b13-12+
SMILES (Click to copy)
C1(/C=C/C(=O)C)C=CC=CC=1CCCCCC(OC)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
1
Aromatic Rings
1
Rotatable Bonds
9
Van der Waals Molecular Volume
289.93
Topological Polar Surface Area
43.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors
3
logP
3.56
Molar Refractivity
80.35
Admin
Created at
27th Oct 2024
Updated at
27th Oct 2024