Structure database (LMSD)

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LM IDLMPK15030039
Common NameMyrothecol A
Systematic Name3-(2R-hydroxyheptadecyl)-5-methoxyphenol
Synonyms1-O-methyl-virenol C
Exact Mass
378.3134 (neutral)    Calculate m/z:
FormulaC24H42O3
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl resorcinols and derivatives [PK1503]
PubChem CID-
InChIKeyUBRAADIEZVEAJN-JOCHJYFZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)17-21-18-23(26)20-24(19-21)27-2/h18-20,22,25-26H,3-17H2,1-2H3/t22-/m1/s1
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SMILES
C1(O)C=C(C[C@H](O)CCCCCCCCCCCCCCC)C=C(OC)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 Atoms27Rings1Aromatic Rings1Rotatable Bonds17
 van der Waals
Molecular Volume
418.95Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.07Molar
Refractivity
115.19