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CHEBI:191536 - Beta1-Tomatidine

ChEBI IDCHEBI:191536
ChEBI NameBeta1-Tomatidine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H75NO17
Net Charge0
Average Mass902.085
Monoisotopic Mass901.50350
SMILESCC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3
InChIKeyDMUPZSDWJVULSC-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
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)
Beta1-Tomatidine (CHEBI:191536) is a steroid saponin (CHEBI:61655)
IUPAC Name 
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
HMDB0029343HMDB