Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104390005
Common NameTaxa-4(20),11(12)-dien-5α,13α-diol
Systematic Name-
Synonyms-
Exact Mass
304.2402 (neutral)    Calculate m/z:
FormulaC20H32O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Taxane and Abeotaxane diterpenoids [PR010439]
PubChem CID443487
KEGG IDC11897
CHEBI ID30041
InChIKeyVTDWDDILICLAEK-RDGCENLJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15
,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1
SMILES[C@@]12(C[C@]3([H])C[C@H](O)C(C)=C(CC[C@]1(C)CC[C@H](O)C2=C)C3(C)C)[H]
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
329.78Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP4.80Molar
Refractivity
91.45