Structure database (LMSD)

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LM IDLMPR0106180001
Common NameTaraxastane-3β,16β,20β-triol
Systematic Name-
Synonyms-
Exact Mass
460.3916 (neutral)    Calculate m/z:
FormulaC30H52O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID42608292
InChIKeyXJQXKBUWPZIOBA-SOPKDLBESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H52O3/c1-18-24-19-9-10-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,6)29(19,7)17-23(32)27(24,5)15-16-30(18,8)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20?,21?,22-,23-,24+,26-,27+,28+,29+,30-/m0/s1
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SMILES
C1C[C@]2(C)C3CC[C@]4([H])[C@@]5([H])[C@H](C)[C@@](C)(O)CC[C@]5(C)[C@@H](O)C[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1O
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StatusActive
ReferencesNat. Prod. Rep., 2000, 17, 463-482.
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
492.13Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP7.05Molar
Refractivity
135.06