Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104270001
Common NameTintinnadiol
Systematic Name-
Synonyms-
Exact Mass
332.2351 (neutral)    Calculate m/z:
FormulaC21H32O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Sphaeroane diterpenoids [PR010427]
PubChem CID42608239
InChIKeyFZENUYZVBHVPLY-JPCXWIOISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O3/c1-12-7-8-21(5)16(11-17(22)19(21)20(3,4)23)15-9-13(2)18(24-6)1
0-14(12)15/h9-10,12,16-17,19,22-23H,7-8,11H2,1-6H3/t12-,16+,17-,19+,21-/m0/s1
SMILES[C@@]12([H])C3C=C(C)C(OC)=CC=3[C@@H](C)CC[C@]1(C)[C@@H](C(O)(C)C)[C@@H](O)C2
StatusActive
ReferencesNat. Prod. Rep., 2000, 17, 165-174.
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
342.33Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.72Molar
Refractivity
97.66