Structure Database (LMSD)
Common Name
Caryoynencin A
Systematic Name
6S-Hydroxyoctadeca-7E,9E-dien-11,13,15,17-tetraynoic acid
Synonyms
LM ID
LMFA01031206
Formula
Exact Mass
Calculate m/z
280.109945
Sum Composition
Status
Active
3D model of Caryoynencin A
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
Trinickia caryophylli
(#28094)
Betaproteobacteria
(#28216)
The molecular basis of conjugated polyyne biosynthesis in phytopathogenic bacteria.,
Angew Chem Int Ed Engl, 2014
Angew Chem Int Ed Engl, 2014
Pubmed ID:
24898429
Trinickia caryophylli
(#28094)
Betaproteobacteria
(#28216)
Caryoynencins, potent antibiotics from a plant pathogen pseudomonas caryophylli,
Tetrahedron Letts, 1987
Tetrahedron Letts, 1987
String Representations
InChiKey (Click to copy)
GOOGOKNSXZDSND-XUDQBFGESA-N
InChi (Click to copy)
InChI=1S/C18H16O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h1,9-11,14,17,19H,12-13,15-16H2,(H,20,21)/b10-9+,14-11+/t17-/m1/s1
SMILES (Click to copy)
C(CCCC[C@H](O)/C=C/C=C/C#CC#CC#CC#C)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
0
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
317.29
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
2.03
Molar Refractivity
83.06
Admin
Created at
30th Oct 2020
Updated at
22nd Mar 2022