EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230355 - Notoginsenoside I

ChEBI IDCHEBI:230355
ChEBI NameNotoginsenoside I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H92O22
Net Charge0
Average Mass1093.308
Monoisotopic Mass1092.60802
SMILESCC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C54H92O22/c1-24(2)10-9-16-54(8,76-48-44(68)40(64)37(61)30(73-48)23-69-46-42(66)38(62)34(58)27(20-55)70-46)26-13-18-52(6)25(26)11-12-32-51(5)17-15-33(50(3,4)31(51)14-19-53(32,52)7)74-49-45(41(65)36(60)29(22-57)72-49)75-47-43(67)39(63)35(59)28(21-56)71-47/h10,25-49,55-68H,9,11-23H2,1-8H3/t25-,26+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,51+,52-,53-,54+/m1/s1
InChIKeyLGUXGTQKNVOCIU-HRCINUCZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
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 I (CHEBI:230355) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
103882729ChemSpider