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CHEBI:3161 - Bougainvillein-r-I

ChEBI IDCHEBI:3161
ChEBI NameBougainvillein-r-I
Stars
Last Modified22 November 2019
DownloadsMolfile
FormulaC30H36N2O18
Net Charge0
Average Mass712.614
Monoisotopic Mass712.19631
SMILESO=C(O)C1=C/C(=C/C=[N+]2/c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)O)N1
InChIInChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1
InChIKeyJFSHCYUNIKQIPE-XAZCMKEVSA-N
Roles Classification
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)
Bougainvillein-r-I (CHEBI:3161) has functional parent betanidin (CHEBI:3079)
Bougainvillein-r-I (CHEBI:3161) is a betalain (CHEBI:22861)
Bougainvillein-r-I (CHEBI:3161) is a sophoroside (CHEBI:145470)
Synonym  Source
Bougainvillein-r-IKEGG COMPOUND
Manual XrefsDatabases
C08541KEGG COMPOUND
C00001585KNApSAcK
Registry NumbersSources
CAS:30513-63-4KEGG COMPOUND