Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK15020004
Common Name3-((8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl)catechol
Systematic Name3-((8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl)benzene-1,2-diol
Synonyms-
Exact Mass
314.2246 (neutral)    Calculate m/z:
FormulaC21H30O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl catechols and derivatives [PK1502]
PubChem CID71587307
InChIKeyIYROWZYPEIMDDN-XTUOKWOTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5
,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7-
SMILESC1C=C(CCCCCCC/C=C\C/C=C/C=C\C)C(O)=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings1Rotatable Bonds11
 van der Waals
Molecular Volume
350.34Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP6.06Molar
Refractivity
98.89