Structure database (LMSD)

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LM IDLMPK15030041
Common Name5-(2-oxo-heptadecyl)resorcinol
Systematic Name5-(2-oxo-hydroxyheptadecyl)-benzene-1-3-diol
Synonyms1-(3,5-Dihydroxyphenyl)-2-heptadecanone
Exact Mass
362.2821 (neutral)    Calculate m/z:
FormulaC23H38O3
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl resorcinols and derivatives [PK1503]
PubChem CID9975920
InChIKeyJJYLJNSNDWOJGU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C1(O)C=C(CC(=O)CCCCCCCCCCCCCCC)C=C(O)C=1
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StatusActive
ReferencesMyrothecol A, a New Alkylresorcinol With Cytotoxicity From Myrothecium Sp
Nat. Prod. Res 2020
DOI: 10.1080/14786419.2020.1762191
PMID: 32380855
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings1Rotatable Bonds16
 van der Waals
Molecular Volume
399.01Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.69Molar
Refractivity
108.79