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CHEBI:193434 - Trillenogenin

Default Structure
ChEBI IDCHEBI:193434
ChEBI NameTrillenogenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O8
Net Charge0
Average Mass476.566
Monoisotopic Mass476.24102
SMILES[H][C@]12CCC3=C(C(=O)[C@]4([H])O[C@@]5(OC[C@H](C)C(O)C5O)[C@@H](CO)[C@]34[H])[C@]1([H])CC=C1C[C@@H](O)C[C@@H](O)[C@@]12C
InChIInChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21?,23+,24?,25-,26-/m0/s1
InChIKeyBIKUIZPELKRTDU-RUFILWAYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
ChEBI Ontology
Outgoing Relation(s)
Trillenogenin (CHEBI:193434) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name 
(1R,4R,5'S,6S,7R,8R,12S,13R,14R,16R)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
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