Structure database (LMSD)

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LM IDLMPR0106180006
Common NameTaraxasterol
Systematic Name18α,19α-urs-20(30)-en-3β-ol
Synonyms-
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID115250
KEGG IDC08636
CHEBI ID9401
InChIKeyXWMMEBCFHUKHEX-ZJJHUPNDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
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SMILES
[C@@]12(C)CC[C@@]3([H])C(C)(C)[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1([H])[C@@]3([H])[C@H](C)C(CC[C@@]3(CC[C@@]21C)C)=C)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
471.91Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
131.16