Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104050005
Common NameDehydroabietic acid
Systematic Name-
Synonyms-
Exact Mass
300.2089 (neutral)    Calculate m/z:
FormulaC20H28O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Abietane diterpenoids [PR010405]
PubChem CID94391
KEGG IDC12078
CHEBI ID29571
InChIKeyNFWKVWVWBFBAOV-MISYRCLQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(2
1)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
SMILES[C@@]1([C@@]2([H])[C@@](CCC1)(C)C1=CC=C(C=C1CC2)C(C)C)(C)C(O)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
313.60Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.90Molar
Refractivity
89.29