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
LM ID
LMPK15030041
Status
Active
Exact Mass
Calculate m/z
362.282095
Formula
C23H38O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl resorcinols and derivatives [PK1503]

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
Pubmed ID: 32380855

Other Databases

PubChem CID
9975920

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