CHEBI:7730 - Officinalisnin I

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ChEBI Name Officinalisnin I
ChEBI ID CHEBI:7730
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C45H76O19
Net Charge 0
Average Mass 921.075
Monoisotopic Mass 920.498
InChI InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
InChIKey SORUXVRKWOHYEO-YGNOLRTQSA-N
SMILES C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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 Officinalisnin I (CHEBI:7730) is a steroid saponin (CHEBI:61655)
Synonym Source
Officinalisnin I KEGG COMPOUND
Manual Xrefs Databases
C00003582 KNApSAcK
C08904 KEGG COMPOUND
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Registry Number Type Source
57944-18-0 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014