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CHEBI:180885 - Agavasaponin C

ChEBI IDCHEBI:180885
ChEBI NameAgavasaponin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H72O19
Net Charge0
Average Mass917.052
Monoisotopic Mass916.46678
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])OC5(CCC(C)CO5)[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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18?,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45?/m0/s1
InChIKeyVGWBUQPQZOSEEG-NNHMZJIGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2150)
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)
Agavasaponin C (CHEBI:180885) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(1R,2S,4S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Manual XrefsDatabases
2306842ChemSpider
Registry NumbersSources
CAS:56316-35-9ChemIDplus