Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104540005
Common Nameent-7α-hydroxykaur-16-en-19-oic acid
Systematic Nameent-7α-hydroxykaur-16-en-19-oic acid
Synonymsent-7α-hydroxykaur-16-en-19-oic acid; ent-7α-hydroxykaurenoic acid
Exact Mass
318.2195 (neutral)    Calculate m/z:
FormulaC20H30O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Ginkgolides and Bilobalides [PR010454]
PubChem CID14487043
CHEBI ID15419
InChIKeyKMLXVEXJZSTMBV-OHTROTHOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)
9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,15-,16-,18-,19+,20-/m0/s
1
SMILES[C@@]123CC([C@@H](CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C(O)=O)[C@@]1([H])C[C@@H]2O)C
3)=C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
326.21Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.30Molar
Refractivity
89.35