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CHEBI:85576 - 3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one

ChEBI IDCHEBI:85576
ChEBI Name3,4,17-trihydroxy-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, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic.
Last Modified19 August 2020
Submitternhn
DownloadsMolfile
FormulaC19H26O4
Net Charge0
Average Mass318.413
Monoisotopic Mass318.18311
SMILES[H][C@@]12CCC(O)[C@@]1(C)CCC(=O)C2CCc1c(C)ccc(O)c1O
InChIInChI=1S/C19H26O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,17,21-23H,4-6,8-10H2,1-2H3/t13?,14-,17?,19-/m0/s1
InChIKeyXRMKFJVUFYGENU-AYSYYIBYSA-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)
3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one (CHEBI:85576) has role bacterial metabolite (CHEBI:76969)
3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one (CHEBI:85576) is a catechols (CHEBI:33566)
3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one (CHEBI:85576) is a cyclic ketone (CHEBI:3992)
3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one (CHEBI:85576) is a seco-androstane (CHEBI:26616)
IUPAC Name 
(8ξ)-3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-trien-9-one
Synonym  Source
3,4,17-THSASUBMITTER
UniProt Name  Source
3,4,17-trihydroxy-9,10-secoandrost-1,3,5(10)-triene-9-oneUniProt
Citations