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CHEBI:10016 - vobtusine

ChEBI IDCHEBI:10016
ChEBI Namevobtusine
Stars
Last Modified31 March 2015
DownloadsMolfile
FormulaC43H50N4O6
Net Charge0
Average Mass718.895
Monoisotopic Mass718.37304
SMILES[H][C@@]12C[C@]3(CN4CC[C@]56C(=C(C(=O)OC)C[C@@]7(CCO[C@@]37[H])[C@]45[H])Nc3ccccc36)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@]54[H])[C@@]32O
InChIInChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1
InChIKeyIIMPGJMHQMBXKL-OPDPKHDKSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
vobtusine (CHEBI:10016) is a alkaloid ester (CHEBI:38481)
vobtusine (CHEBI:10016) is a hemiaminal (CHEBI:73080)
vobtusine (CHEBI:10016) is a indole alkaloid fundamental parent (CHEBI:38482)
vobtusine (CHEBI:10016) is a methyl ester (CHEBI:25248)
vobtusine (CHEBI:10016) is a spiro compound (CHEBI:33599)
vobtusine (CHEBI:10016) is a vinca alkaloid (CHEBI:27288)
IUPAC Name 
vobtusine
Manual XrefsDatabases
C00001787KNApSAcK
C09254KEGG COMPOUND
Registry NumbersSources
Beilstein:4641215Beilstein
Beilstein:77486Beilstein
CAS:19772-79-3KEGG COMPOUND
CAS:19772-79-3ChemIDplus