LIPID MAPS® Maintenance
Routine maintenance of the LIPID MAPS® web systems is scheduled for Friday 25th September, 2020.
LIPID MAPS® services will be 'at risk' all day. We apologise for any inconvenience this may cause.

Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK15020001
Common Name3-(pentadecyl)-catechol
Systematic Name3-pentadecylbenzene-1,2-diol
Synonyms-
Exact Mass
320.2715 (neutral)    Calculate m/z:
FormulaC21H36O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl catechols and derivatives [PK1502]
PubChem CID68118
CHEBI ID59111
InChIKeyDQTMTQZSOJMZSF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3
Click to highlight InChI
SMILES
C1C=C(CCCCCCCCCCCCCCC)C(O)=C(O)C=1
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
358.26Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP6.73Molar
Refractivity
99.17