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.
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Formula C30H50O2
Net Charge 0
Average Mass 442.71680
Monoisotopic Mass 442.381
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
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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 Types Sources
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Last Modified
28 July 2014