Structure database (LMSD)

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LM IDLMPR0104050012
Common Name8,13-Abietadien-18-oic acid
Systematic Name8,13-Abietadien-18-oic acid
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 CID16040
KEGG IDC12077
HMDB IDHMDB0038172
InChIKeyMLBYBBUZURKHAW-UHFFFAOYSA-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/h12-13,17H,5-11H2,1-4H3,(H,21,22)
SMILESC1C2(C3CCC(=CC=3CCC2C(C(O)=O)(C)CC1)C(C)C)C
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
 logP5.35Molar
Refractivity
89.61