CHEBI:192177 - Basellasaponin A

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ChEBI Name Basellasaponin A
ChEBI ID CHEBI:192177
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C47H70O21
Net Charge 0
Average Mass 971.056
Monoisotopic Mass 970.44096
InChI InChI=1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1
InChIKey JYRSMGIIEWZYRJ-BFIXMZBISA-N
SMILES O([C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@@H]7O[C@@H]([C@]8(O[C@](O)([C@H](O[C@@]8([C@H]7O)[H])OCC(O)=O)C(O)=O)[H])C(O)=O
Metabolite of Species Details
Marine plankton environmental sample (NCBI:txid632957) Found in endometabolome (MTBLS:000125). 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 Basellasaponin A (CHEBI:192177) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name
(2S,3R,4aS,5S,7R,8R,8aR)-7-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
Manual Xref Database
103884682 ChemSpider
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Registry Number Type Source
354552-00-4 CAS Registry Number ChemIDplus