Structure Database (LMSD)
Common Name
5-(2-oxo-heptadecyl)resorcinol
Systematic Name
5-(2-oxo-hydroxyheptadecyl)-benzene-1-3-diol
Synonyms
- 1-(3,5-Dihydroxyphenyl)-2-heptadecanone
3D model of 5-(2-oxo-heptadecyl)resorcinol
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)
JJYLJNSNDWOJGU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)16-20-17-22(25)19-23(26)18-20/h17-19,25-26H,2-16H2,1H3
SMILES (Click to copy)
C1(O)C=C(CC(=O)CCCCCCCCCCCCCCC)C=C(O)C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Myrothecium sp.
(#1756106)
Sordariomycetes
(#147550)
Myrothecol A, a new alkylresorcinol with cytotoxicity from Myrothecium sp.,
Nat Prod Res, 2020
Nat Prod Res, 2020
Pubmed ID:
32380855
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
1
Rotatable Bonds
16
Van der Waals Molecular Volume
399.01
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.69
Molar Refractivity
108.79
Admin
Created at
12th May 2020
Updated at
12th May 2020