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

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one ChEBI ID CHEBI:85576 Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter Nevila Nouspikel Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C19H26O4 Net Charge 0 Average Mass 318.40730 Monoisotopic Mass 318.18311 InChI InChI=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 InChIKey XRMKFJVUFYGENU-AYSYYIBYSA-N SMILES Cc1ccc(O)c(O)c1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O Metabolite of Species Details Mycobacterium tuberculosis (NCBI:txid1773) See: PubMed Roles Classification Biological Role(s): bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Synonyms Sources 3,4,17-THSA SUBMITTER 3,4,17-trihydroxy-9,10-secoandrost-1,3,5(10)-triene-9-one UniProt Citation Type Source 20448045 PubMed citation SUBMITTER Last Modified 19 August 2020