Structure Database (LMSD)
Common Name
Lahorenoic acid C
Systematic Name
6-[2-[(Z)-but-1-enyl]phenyl]hex-5E-enoic acid
Synonyms
3D model of Lahorenoic acid C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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)
IBWVVIUOUKLFMN-CPIJYIFHSA-N
InChi (Click to copy)
InChI=1S/C16H20O2/c1-2-3-9-14-11-7-8-12-15(14)10-5-4-6-13-16(17)18/h3,5,7-12H,2,4,6,13H2,1H3,(H,17,18)/b9-3-,10-5+
SMILES (Click to copy)
C1(C=CCC)C=CC=CC=1C=CCCCC(O)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
1
Aromatic Rings
1
Rotatable Bonds
7
Van der Waals Molecular Volume
263.84
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.38
Molar Refractivity
76.29
Admin
Created at
27th Oct 2024
Updated at
27th Oct 2024