CHEBI:81180 - Condurango glycoside A

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ChEBI Name Condurango glycoside A
ChEBI ID CHEBI:81180
Stars This entity has been manually annotated by a third party.
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Formula C53H78O17
Net Charge 0
Average Mass 987.17620
Monoisotopic Mass 986.52390
InChI InChI=1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33?,34+,35-,36?,37+,38+,40+,41+,42?,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1
InChIKey ZKWQLHAAXWFVPF-GAAJSAFMSA-N
SMILES CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)\C=C\c3ccccc3)[C@]3(C)[C@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1
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 Condurango glycoside A (CHEBI:81180) is a steroid saponin (CHEBI:61655)
Manual Xref Database
C17553 KEGG COMPOUND
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Registry Number Type Source
11051-90-4 CAS Registry Number KEGG COMPOUND