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CHEBI:17400 - raucaffricine

ChEBI IDCHEBI:17400
ChEBI Nameraucaffricine
Stars
Secondary ChEBI IDsCHEBI:8780, CHEBI:15016, CHEBI:26522
Last Modified2 September 2015
DownloadsMolfile
FormulaC27H32N2O8
Net Charge0
Average Mass512.559
Monoisotopic Mass512.21587
SMILES[H][C@@]12C[C@@]3([H])C4=Nc5ccccc5[C@]45C[C@@H](C1[C@H]5OC(C)=O)N3[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C2=C/C
InChIInChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1
InChIKeyOSJPGOJPRNTSHP-ICYIRATMSA-N
ChEBI Ontology
Outgoing Relation(s)
raucaffricine (CHEBI:17400) has functional parent vomilenine (CHEBI:16408)
raucaffricine (CHEBI:17400) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
(16S,17R,19E)-21α-(β-D-glucopyranosyloxy)-1,2-didehydro-2,7-dihydro-7β,17-cyclosarpagan-17-yl acetate
Synonym  Source
RaucaffricineKEGG COMPOUND
UniProt Name  Source
raucaffricineUniProt
Manual XrefsDatabases
C02074KEGG COMPOUND
C02074KEGG COMPOUND
C00024346KNApSAcK
C00024300KNApSAcK
Registry NumbersSources
CAS:31282-07-2KEGG COMPOUND