Structure Database (LMSD)

Common Name
Caryoynencin B
Systematic Name
6S-Hydroxyoctadeca-7Z,9E-dien-11,13,15,17-tetraynoic acid
Synonyms
LM ID
LMFA01031207
Formula
C18H16O3
Exact Mass
Calculate m/z
280.109945
Sum Composition
FA 18:10;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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
Pubmed ID: 24898429

String Representations

InChiKey (Click to copy)
GOOGOKNSXZDSND-RCGIBFCTSA-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
162962632

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
30th Oct 2020