CHEBI:172858 - Vinaginsenoside R3

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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 Vinaginsenoside R3
ChEBI ID CHEBI:172858
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H82O17
Net Charge 0
Average Mass 931.167
Monoisotopic Mass 930.55520
InChI InChI=1S/C48H82O17/c1-23(2)10-9-16-48(8,65-42-39(59)36(56)33(53)27(21-50)61-42)25-13-18-46(6)24(25)11-12-30-45(5)17-15-31(44(3,4)29(45)14-19-47(30,46)7)63-43-40(37(57)34(54)28(22-51)62-43)64-41-38(58)35(55)32(52)26(20-49)60-41/h10,24-43,49-59H,9,11-22H2,1-8H3/t24-,25+,26-,27-,28-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1
InChIKey NJPDRQDELKMUTI-NIUQCDFYSA-N
SMILES O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(CCC=C(C)C)C)[H])(CC3)[H])C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)CO
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Vinaginsenoside R3 (CHEBI:172858) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-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-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xref Database
32818663 ChemSpider
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