CHEBI:176314 - Notoginsenoside R2

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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 R2
ChEBI ID CHEBI:176314
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C41H70O13
Net Charge 0
Average Mass 770.998
Monoisotopic Mass 770.48164
InChI InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1
InChIKey FNIRVWPHRMMRQI-PGOMJGFXSA-N
SMILES O([C@@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](O)(CCC=C(C)C)C)[H])([C@H](O)C3)[H])C)(C1)C)[H])(CC[C@H](O)C2(C)C)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CO
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 R2 (CHEBI:176314) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Manual Xref Database
10229017 ChemSpider
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