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CHEBI:138834 - Clematichinenoside A

ChEBI IDCHEBI:138834
ChEBI NameClematichinenoside A
Stars
Last Modified25 October 2017
Submittermwilliams
DownloadsMolfile
FormulaC52H84O20
Net Charge0
Average Mass1029.224
Monoisotopic Mass1028.55560
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@H]3O)CC[C@]21C
InChIInChI=1S/C52H84O20/c1-23-32(56)40(70-42-37(61)33(57)26(54)21-65-42)39(63)44(67-23)71-41-34(58)27(55)22-66-45(41)69-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,18-16-50(24,51)7)46(64)72-43-38(62)36(60)35(59)28(20-53)68-43/h9,23,25-45,53-63H,10-22H2,1-8H3/t23-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1
InChIKeyJJSJZGSCSPQRQH-MOTOBBMOSA-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)
Clematichinenoside A (CHEBI:138834) is a triterpenoid saponin (CHEBI:61778)
Manual XrefsDatabases
C17804KEGG COMPOUND