Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106220001
Common NameTetrahymanol
Systematic Name-
Synonyms-
Exact Mass
442.4175 (neutral)    Calculate m/z:
FormulaC31H54O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4γcerane triterpenoids [PR010622]
PubChem CID42608304
KEGG IDC06083
HMDB IDHMDB06836
CHEBI ID9493
InChIKeyVSWBKPNYEWBKCO-ZVIAYPSMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H54O/c1-25(2)15-10-16-27(5)21(25)13-17-29(7)23(27)11-12-24-28(6)19-2
0-31(9,32)26(3,4)22(28)14-18-30(24,29)8/h21-24,32H,10-20H2,1-9H3/t21-,22-,23+,24
+,27-,28+,29+,30+,31-/m0/s1
SMILESC1C[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@]5(C)CC[C@](C)(O)C(C)(C)[C@]5([H])CC[C@@]4(
C)[C@]3(C)CC[C@@]2([H])C(C)(C)C1
StatusActive
ReferencesNat. Prod. Rep., 2007, 24, 1311-1331.
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
491.85Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.93Molar
Refractivity
135.87