Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104390006
Common NameTaxa-4(20),11(12)-dien-5α-acetoxy-10β-ol
Systematic Name-
Synonyms-
Exact Mass
346.2508 (neutral)    Calculate m/z:
FormulaC22H34O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Taxane and Abeotaxane diterpenoids [PR010439]
PubChem CID443488
KEGG IDC11898
CHEBI ID50436
InChIKeyBMPKIAPYMZISRD-PQTWGXLHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20
(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1
SMILES[C@@]12([C@@](C)(CC[C@@H](C1=C)OC(=O)C)C[C@@H](C1=C(CC[C@]([H])(C1(C)C)C2)C)O)[H
]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
370.53Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.37Molar
Refractivity
100.99