Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK15030043
Common Name5-(2R-hydroxy-tridecyl)resorcinol
Systematic Name5-(2R-hydroxy-tridecyl)-benzene-1-3-diol
Synonyms-
Exact Mass
308.2351 (neutral)    Calculate m/z:
FormulaC19H32O3
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl resorcinols and derivatives [PK1503]
PubChem CID102163924
InChIKeyYXRFSHKHPSTTQE-QGZVFWFLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-10-11-17(20)12-16-13-18(21)15-19(22)14-16/h13-15,17,20-22H,2-12H2,1H3/t17-/m1/s1
Click to highlight InChI
SMILES
C1(O)C=C(C[C@H](O)CCCCCCCCCCC)C=C(O)C=1
Click to highlight SMILES
StatusActive
ReferencesCytotoxic Alkyl Benzoquinones and Alkyl Phenols From Ardisia Virens
Phytochemistry 2009
DOI: 10.1016/j.phytochem.2009.09.006
PMID: 19833361
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings1Rotatable Bonds12
 van der Waals
Molecular Volume
332.45Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP5.21Molar
Refractivity
91.84