CHEBI:230146 - Notoginsenoside K

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Notoginsenoside K
ChEBI ID CHEBI:230146
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H82O18
Net Charge 0
Average Mass 947.166
Monoisotopic Mass 946.55012
InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1
InChIKey RRDUCLRMPBYJEE-SJYBZOGZSA-N
SMILES O[C@H]1[C@H]2[C@]([C@]3([C@@H]([C@@]4([C@@H](CC3)C([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CC4)(C)C)C)C1)C)(CC[C@@H]2[C@@](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)(CCC=C(C)C)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). 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 )
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ChEBI Ontology
Outgoing Notoginsenoside K (CHEBI:230146) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Manual Xref Database
8781254 ChemSpider
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