Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104050001
Common NameAbietic acid (W)
Systematic Name-
Synonyms-
Exact Mass
302.2246 (neutral)    Calculate m/z:
FormulaC20H30O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Abietane diterpenoids [PR010405]
PubChem CID10569
KEGG IDC06087
CHEBI ID28987
CAYMAN ID24927
InChIKeyRSWGJHLUYNHPMX-ONCXSQPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES[C@@]12([H])CC=C3C=C(CC[C@]3([H])[C@@]1(C)CCC[C@@]2(C)C(=O)O)C(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
327.14Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.21Molar
Refractivity
89.54