Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104390004
Common NameTaxa-4(20),11(12)-dien-5α-yl acetate
Systematic Name-
Synonyms-
Exact Mass
330.2559 (neutral)    Calculate m/z:
FormulaC22H34O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Taxane and Abeotaxane diterpenoids [PR010439]
PubChem CID443486
KEGG IDC11896
CHEBI ID30042
InChIKeyAPIZAZFFQBVSJA-ZJDLJICXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14
)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1
SMILES[C@@]12([C@@](C)(CC[C@@H](C1=C)OC(=O)C)CCC1=C(CC[C@]([H])(C1(C)C)C2)C)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
361.74Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP6.11Molar
Refractivity
99.09