CHEBI:180885 - Agavasaponin C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Agavasaponin C
ChEBI ID CHEBI:180885
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H72O19
Net Charge 0
Average Mass 917.052
Monoisotopic Mass 916.46678
InChI InChI=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
InChIKey VGWBUQPQZOSEEG-NNHMZJIGSA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H]6O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)CO)CC5)[H])C)(CC3=O)[H])[H])(C2)[H])C)([C@@H](C19OCC(CC9)C)C)[H])[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
2306842 ChemSpider
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Registry Number Type Source
56316-35-9 CAS Registry Number ChemIDplus