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CHEBI:7730 - Officinalisnin I

ChEBI IDCHEBI:7730
ChEBI NameOfficinalisnin I
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC45H76O19
Net Charge0
Average Mass921.084
Monoisotopic Mass920.49808
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@](O)(CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
InChIKeySORUXVRKWOHYEO-YGNOLRTQSA-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)
Officinalisnin I (CHEBI:7730) is a steroid saponin (CHEBI:61655)
Synonym  Source
Officinalisnin IKEGG COMPOUND
Manual XrefsDatabases
C08904KEGG COMPOUND
C00003582KNApSAcK
Registry NumbersSources
CAS:57944-18-0KEGG COMPOUND