CHEBI:80879 - Ophiopogonin B

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ChEBI Name Ophiopogonin B
ChEBI ID CHEBI:80879
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C39H62O12
Net Charge 0
Average Mass 722.90240
Monoisotopic Mass 722.42413
InChI InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1
InChIKey OWGURJWJHWYCIQ-AKYREZHBSA-N
SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1
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 Ophiopogonin B (CHEBI:80879) is a steroid saponin (CHEBI:61655)
Manual Xref Database
C17038 KEGG COMPOUND
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Registry Number Type Source
38971-41-4 CAS Registry Number KEGG COMPOUND