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CHEBI:180890 - Tragopogonsaponin B

ChEBI IDCHEBI:180890
ChEBI NameTragopogonsaponin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H70O16
Net Charge0
Average Mass927.094
Monoisotopic Mass926.46639
SMILES[H][C@@]12CC(C)(C)CC[C@]1(C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1)[C@H](O)C[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]21C
InChIInChI=1S/C50H70O16/c1-45(2)20-21-50(44(61)66-43-40(35(55)29(52)24-62-43)64-34(54)15-10-25-8-11-26(51)12-9-25)28(22-45)27-13-14-31-47(5)18-17-33(63-42-38(58)36(56)37(57)39(65-42)41(59)60)46(3,4)30(47)16-19-48(31,6)49(27,7)23-32(50)53/h8-13,15,28-33,35-40,42-43,51-53,55-58H,14,16-24H2,1-7H3,(H,59,60)/b15-10+/t28-,29+,30?,31?,32+,33-,35-,36-,37-,38+,39-,40+,42+,43-,47-,48+,49+,50+/m0/s1
InChIKeyWXQNYXVJRJEBPT-XLRBPNDWSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2150)
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)
Tragopogonsaponin B (CHEBI:180890) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
35014488ChemSpider
HMDB0037911HMDB