EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:192241 - Trigoneoside Xb

ChEBI IDCHEBI:192241
ChEBI NameTrigoneoside Xb
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H76O19
Net Charge0
Average Mass921.084
Monoisotopic Mass920.49808
SMILESCC(CCC1(O)OC2CC3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(O)CC5(C)C4CCC3(C)C2C1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27?,28+,29+,30?,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43?,44?,45?/m0/s1
InChIKeyWROHFEWGWYQNPP-UCDNYNMGSA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
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)
Trigoneoside Xb (CHEBI:192241) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[6,15-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol