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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.
antiviral agent  A substance that destroys or inhibits replication of viruses.
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.
Applications:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
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.
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