Structure Database (LMSD)

Common Name
Collimonin D
Systematic Name
6R,7R-dihydroxy-9E-hexadeca-11,13,15-triynoic acid
Synonyms
LM ID
LMFA01050593
Formula
C16H18O4
Exact Mass
Calculate m/z
274.12051
Sum Composition
FA 16:7;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Collimonas fungivorans Ter331 (#1005048)
Betaproteobacteria (#28216)
Collimonins A-D, Unstable Polyynes with Antifungal or Pigmentation Activities from the Fungus-Feeding Bacterium Collimonas fungivorans Ter331.,
Org Lett, 2018
Pubmed ID: 29792438

String Representations

InChiKey (Click to copy)
GEOVOVPJHKMMKC-FHFZEBMASA-N
InChi (Click to copy)
InChI=1S/C16H18O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h1,7-8,14-15,17-18H,9-13H2,(H,19,20)/b8-7+/t14-,15-/m1/s1
SMILES (Click to copy)
C(CCCC[C@@H](O)[C@H](O)C/C=C/C#CC#CC#C)(=O)O

Other Databases

PubChem CID
139591153

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 299.40
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 1.51
Molar Refractivity 77.28

Admin

Created at
28th May 2021
Updated at
28th May 2021