Structure Database (LMSD)

Common Name
Massilin B
Systematic Name
6-hydroxy-9E,15-hexadecadien-11,13-diynoic acid
Synonyms
LM ID
LMFA01050607
Formula
Exact Mass
Calculate m/z
260.141245
Sum Composition
Status
Active

Classification

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
Pubmed ID: 35551233

String Representations

InChiKey (Click to copy)
BCKHUZDTDZOLQT-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C16H20O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,7-8,15,17H,1,9-14H2,(H,18,19)/b8-7+
SMILES (Click to copy)
C(CCCCC(O)CC/C=C/C#CC#CC=C)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 293.25
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.81
Molar Refractivity 76.75

Admin

Created at
16th Feb 2024
Updated at
16th Feb 2024