Structure Database (LMSD)
Common Name
Massilin C
Systematic Name
9E-hexadecen-11,13,15-triynoic acid
Synonyms
3D model of Massilin 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
Massilia sp. YMA4
(#1593482)
Betaproteobacteria
(#28216)
Integrated omics approach to unveil antifungal bacterial polyynes as acetyl-CoA acetyltransferase inhibitors.,
Commun Biol, 2022
Commun Biol, 2022
Pubmed ID:
35551233
String Representations
InChiKey (Click to copy)
TVNGNHOOTQXKEL-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1,7-8H,9-15H2,(H,17,18)/b8-7+
SMILES (Click to copy)
C(CCCCCCC/C=C/C#CC#CC#C)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
281.82
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
3.00
Molar Refractivity
73.48
Admin
Created at
16th Feb 2024
Updated at
16th Feb 2024