Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106210001
Common NameTetrahymanol
Systematic Name-
Synonyms-
Exact Mass
428.4018 (neutral)    Calculate m/z:
FormulaC30H52O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Arborinane and stictane triterpenoids [PR010621]
PubChem CID168951
KEGG IDC06083
HMDB IDHMDB0006836
CHEBI ID9493
InChIKeyBFNSRKHIVITRJP-VJBYBJRLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
Click to highlight InChI
SMILES
[C@@]12(C)CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
474.55Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.54Molar
Refractivity
131.26