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CHEBI:184106 - Spirostane + 2o, -2h, o-hex-dhex-dhex

ChEBI IDCHEBI:184106
ChEBI NameSpirostane + 2o, -2h, o-hex-dhex-dhex
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H72O18
Net Charge0
Average Mass901.053
Monoisotopic Mass900.47187
SMILESCC1CCC2(OC1O)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(O)C3(C)C1C2C
InChIInChI=1S/C45H72O18/c1-17-9-12-45(63-39(17)55)18(2)29-26(62-45)14-25-23-8-7-21-13-22(10-11-43(21,5)24(23)15-28(47)44(25,29)6)58-42-38(61-41-35(53)33(51)31(49)20(4)57-41)36(54)37(27(16-46)59-42)60-40-34(52)32(50)30(48)19(3)56-40/h7,17-20,22-42,46-55H,8-16H2,1-6H3
InChIKeyMWTJVBOEJQIILT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
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)
Spirostane + 2o, -2h, o-hex-dhex-dhex (CHEBI:184106) is a steroid saponin (CHEBI:61655)
IUPAC Name 
2-[6-(6',10-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol