CHEBI:189912 - Agavoside B

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ChEBI Name Agavoside B
ChEBI ID CHEBI:189912
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H62O14
Net Charge 0
Average Mass 754.911
Monoisotopic Mass 754.41396
InChI InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39?/m1/s1
InChIKey YEKZYRCPUZIPAI-IEBUPIFISA-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]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)CC5)[H])C)(CC3=O)[H])[H])(C2)[H])C)([C@@H](C18OC[C@@H](CC8)C)C)[H])[H]
Metabolite of Species Details
marine plankton environmental sample (NCBI:txid632957) Found in endometabolome 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 )
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ChEBI Ontology
Outgoing Agavoside B (CHEBI:189912) is a steroid saponin (CHEBI:61655)
IUPAC Name
(1R,2S,4S,5'R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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
2307087 ChemSpider
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Registry Number Type Source
56857-66-0 CAS Registry Number ChemIDplus