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CHEBI:172862 - Notoginsenoside H

ChEBI IDCHEBI:172862
ChEBI NameNotoginsenoside H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H80O19
Net Charge0
Average Mass949.138
Monoisotopic Mass948.52938
SMILES[H][C@]12C[C@@H](O)[C@]3([H])[C@@]([H])([C@](C)(C/C=C\C(C)(C)O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9-/t21-,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,44+,45+,46+,47-/m0/s1
InChIKeyBIRZHRCAUBJIEK-PQLCFVLLSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Notoginsenoside H (CHEBI:172862) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3R,4S,5S,6R)-2-[(Z,2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol