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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK15020002
Common Name3-(8Z-pentadecenyl)-catechol
Systematic Name(Z)-3-(pentadec-8-en-1-yl)benzene-1,2-diol
Synonyms(15:1)-urushiol
Exact Mass
318.2559 (neutral)    Calculate m/z:
FormulaC21H34O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl catechols and derivatives [PK1502]
PubChem CID12444627
InChIKeyGWOCLAPCXDOJRL-FPLPWBNLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3/b8-7-
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SMILES
C1C=C(CCCCCCC/C=C\CCCCCC)C(O)=C(O)C=1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings1Rotatable Bonds13
 van der Waals
Molecular Volume
355.62Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP6.51Molar
Refractivity
99.08