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CHEBI:189882 - TR-Saponin B

ChEBI IDCHEBI:189882
ChEBI NameTR-Saponin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H80O20
Net Charge0
Average Mass1025.192
Monoisotopic Mass1024.52429
SMILESC/C=C(/C)C(=O)OC1C(OC(=O)C(C)CC)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C(=O)O)C(O)C(OC6OCC(O)C(O)C6O)C5O)C(C)(C(=O)OC)C4CCC3(C)C1(C)C(O)C2O
InChIInChI=1S/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12,14,24,26-40,44-45,53-60H,13,15-22H2,1-11H3,(H,61,62)/b23-12-
InChIKeyLRIKDQQTBDULPI-FMCGGJTJSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
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)
TR-Saponin B (CHEBI:189882) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0035342HMDB