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CHEBI:3086 - betulin

ChEBI IDCHEBI:3086
ChEBI Namebetulin
Stars
DefinitionA pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3β-hydroxy and 28-hydroxymethyl substituents.
Last Modified28 July 2014
DownloadsMolfile
FormulaC30H50O2
Net Charge0
Average Mass442.728
Monoisotopic Mass442.38108
SMILES[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(CO)CC[C@@H](C(=C)C)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=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
InChIKeyFVWJYYTZTCVBKE-ROUWMTJPSA-N
Wikipedia
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
analgesic  An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.
antiviral agent  A substance that destroys or inhibits replication of viruses.
Applications:
analgesic  An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
betulin (CHEBI:3086) has parent hydride lupane (CHEBI:36485)
betulin (CHEBI:3086) has role analgesic (CHEBI:35480)
betulin (CHEBI:3086) has role anti-inflammatory agent (CHEBI:67079)
betulin (CHEBI:3086) has role antineoplastic agent (CHEBI:35610)
betulin (CHEBI:3086) has role antiviral agent (CHEBI:22587)
betulin (CHEBI:3086) has role metabolite (CHEBI:25212)
betulin (CHEBI:3086) is a diol (CHEBI:23824)
betulin (CHEBI:3086) is a pentacyclic triterpenoid (CHEBI:25872)
Incoming Relation(s)
betulin di(3-carboxybutanoate) (CHEBI:65486) has functional parent betulin (CHEBI:3086)
IUPAC Name 
(3β)-lup-20(29)-ene-3,28-diol
Synonyms  Source
BetulolChemIDplus
BetulineChemIDplus
BetulinolChemIDplus
TrocholChemIDplus
Manual XrefsDatabases
C08618KEGG COMPOUND
BetulinWikipedia
HMDB0036838HMDB
C00003740KNApSAcK
Registry NumbersSources
Reaxys:2064515Reaxys
CAS:473-98-3KEGG COMPOUND
CAS:473-98-3ChemIDplus
Citations