Structure Database (LMSD)
Systematic Name
1-(2,6-Dihydroxy-4-methoxyphenyl)-6Z,9Z,12Z,15Z-octadecatetraen-1-one
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZVJQMVACQOETOP-GJDCDIHCSA-N
InChi (Click to copy)
InChI=1S/C25H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-23(27)19-21(29-2)20-24(25)28/h4-5,7-8,10-11,13-14,19-20,27-28H,3,6,9,12,15-18H2,1-2H3/b5-4-,8-7-,11-10-,14-13-
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)C1=C(O)C=C(OC)C=C1O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cystophora monilifera
(#698722)
Phaeophyceae
(#2870)
HPLC-NMR and HPLC-MS investigation of antimicrobial constituents in Cystophora monilifera and Cystophora subfarcinata.,
Phytochemistry, 2015
Phytochemistry, 2015
Pubmed ID:
26093325
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
1
Aromatic Rings
1
Rotatable Bonds
14
Van der Waals Molecular Volume
431.84
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.65
Molar Refractivity
119.82
Admin
Created at
14th Sep 2021
Updated at
14th Sep 2021