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CHEBI:3864 - Convallamaroside

ChEBI IDCHEBI:3864
ChEBI NameConvallamaroside
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC57H94O27
Net Charge0
Average Mass1211.352
Monoisotopic Mass1210.59825
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])C[C@]5([H])O[C@](O)(CCC(=C)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C)[C@]5([H])[C@@]4(C)CC[C@]3([H])[C@@]1(C)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKeyFNDDEEUISKKDMU-VQDATVTDSA-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)
Convallamaroside (CHEBI:3864) is a steroid saponin (CHEBI:61655)
Synonym  Source
ConvallamarosideKEGG COMPOUND
Manual XrefsDatabases
C08892KEGG COMPOUND
C00003569KNApSAcK
Registry NumbersSources
CAS:52591-05-6KEGG COMPOUND