CHEBI:17400 - raucaffricine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name raucaffricine
ChEBI ID CHEBI:17400
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:8780, CHEBI:15016, CHEBI:26522
Supplier Information
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Formula C27H32N2O8
Net Charge 0
Average Mass 512.55166
Monoisotopic Mass 512.21587
InChI InChI=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
InChIKey OSJPGOJPRNTSHP-ICYIRATMSA-N
SMILES [H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C2=C\C
ChEBI Ontology
Outgoing 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
Synonyms Sources
Raucaffricine KEGG COMPOUND
raucaffricine UniProt
Manual Xrefs Databases
C00024300 KNApSAcK
C00024346 KNApSAcK
C02074 KEGG COMPOUND
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Registry Number Type Source
31282-07-2 CAS Registry Number KEGG COMPOUND
Last Modified
02 September 2015