Betulin

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Systematic / IUPAC Name: (3β)-Lup-20(29)-ene-3,28-diol

ID: Reference5879

Other Names: Betuline;
Betulinic alcohol;
Betulinol;
Betulol;
Lup-20(29)-ene-3β,28-diol ; more

Formula: C30H50O2

Class: Endogenous Metabolites

Spectral Data

Betulin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 46
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/2/2016 9:09:00 AM
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Identificators

InChI InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChI Key FVWJYYTZTCVBKE-ROUWMTJPSA-N
Canonical SMILES CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
CAS 473983
Splash
Other Names Betuline;
Betulinic alcohol;
Betulinol;
Betulol;
Lup-20(29)-ene-3β,28-diol;
Lup-20(29)-ene-3,28-diol, (3β)-;
Lup-20(30)-ene-3β,28-diol;
Trochol;
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol;
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;
(5S,17S,1R,2R,8R,9R,10R,13R,14R,19R)-5-(Hydroxymethyl)-1,2,14,18,18-pentamethy L-8-(1-methylvinyl)pentacyclo[11.8.0.0.0.0]henicosan-17-ol;
NSC 4644

In Other Databases

ChEMBL CHEMBL23236
ChemSpider 65272
ChEBI CHEBI:3086
PubChem 72326
Wikipedia Betulin
KEGG C08618; C08631
ChemIDPlus 000473983