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CHEBI:85575 - 3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one

ChEBI IDCHEBI:85575
ChEBI Name3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one
Stars
DefinitionA seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic.
Last Modified19 August 2020
Submitternhn
DownloadsMolfile
FormulaC19H26O3
Net Charge0
Average Mass302.414
Monoisotopic Mass302.18819
SMILES[H][C@@]12CCC(O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C
InChIInChI=1S/C19H26O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,18,20,22H,4,6-10H2,1-2H3/t15?,16-,18?,19-/m0/s1
InChIKeyKNUPPCXYOSQLJL-JZRYZNKLSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - PubMed (20448045)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one (CHEBI:85575) has role bacterial metabolite (CHEBI:76969)
3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one (CHEBI:85575) is a cyclic ketone (CHEBI:3992)
3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one (CHEBI:85575) is a hydroxytoluene (CHEBI:24751)
3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one (CHEBI:85575) is a seco-androstane (CHEBI:26616)
IUPAC Name 
(8ξ)-3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-trien-9-one
UniProt Name  Source
3,17-dihydroxy-9,10-secoandrost-1,3,5(10)-triene-9-oneUniProt
Citations