CHEBI:3086 - betulin

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ChEBI Name betulin
ChEBI ID CHEBI:3086
Definition A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3β-hydroxy and 28-hydroxymethyl substituents.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
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Formula C30H50O2
Net Charge 0
Average Mass 442.71680
Monoisotopic Mass 442.38108
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
InChIKey FVWJYYTZTCVBKE-ROUWMTJPSA-N
SMILES [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]
Roles Classification
Biological Role(s): 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.
Application(s): 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.
anti-inflammatory agent
Any compound that has anti-inflammatory effects.
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 betulin di(3-carboxybutanoate) (CHEBI:65486) has functional parent betulin (CHEBI:3086)
IUPAC Name
(3β)-lup-20(29)-ene-3,28-diol
Synonyms Sources
Betuline ChemIDplus
Betulinol ChemIDplus
Betulol ChemIDplus
Trochol ChemIDplus
Manual Xrefs Databases
Betulin Wikipedia
C00003740 KNApSAcK
C08618 KEGG COMPOUND
HMDB0036838 HMDB
View more database links
Registry Numbers Types Sources
2064515 Reaxys Registry Number Reaxys
473-98-3 CAS Registry Number KEGG COMPOUND
473-98-3 CAS Registry Number ChemIDplus
Citations Waiting for Citations
Last Modified
28 July 2014