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CHEBI:138875 - Condurango glycoside A0

ChEBI IDCHEBI:138875
ChEBI NameCondurango glycoside A0
Stars
Last Modified26 October 2017
Submittermwilliams
DownloadsMolfile
FormulaC59H88O22
Net Charge0
Average Mass1149.331
Monoisotopic Mass1148.57672
SMILES[H][C@@]12CC[C@@]3([H])[C@@]4(O)CC[C@H](C(C)=O)[C@@]4(C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H](OC(C)=O)[C@]3([H])[C@@]1(C)CC[C@H](O[C@H]1C[C@H](OC)[C@H](O[C@H]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](OC)[C@H]4O)[C@@H](C)O3)[C@@H](C)O1)C2
InChIInChI=1S/C59H88O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(75-32(5)62)54(58(36,59)7)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-16,19,29-31,34-40,42-56,60,64-68H,17-18,20-27H2,1-10H3/b19-16+/t29-,30-,31-,34+,35+,36-,37-,38+,39-,40-,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1
InChIKeyHZQLSCOFJKYUJZ-YHTZNGRXSA-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)
Condurango glycoside A0 (CHEBI:138875) is a steroid saponin (CHEBI:61655)
Manual XrefsDatabases
C17768KEGG COMPOUND