CHEBI:176258 - Ponasteroside A

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ChEBI Name Ponasteroside A
ChEBI ID CHEBI:176258
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H54O11
Net Charge 0
Average Mass 626.784
Monoisotopic Mass 626.36661
InChI InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1
InChIKey CNAKQRUFJWYXIC-PPOCGGKUSA-N
SMILES O[C@]12[C@@]([C@](CC1)([C@@](O)([C@H](O)CCC(C)C)C)[H])(CC[C@@]3([C@@]4([C@@](C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
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 Ponasteroside A (CHEBI:176258) is a steroid saponin (CHEBI:61655)
IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual Xrefs Databases
19990519 ChemSpider
HMDB0034091 HMDB
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Registry Number Type Source
20117-33-3 CAS Registry Number ChemIDplus