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CHEBI:15896 - 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione

ChEBI IDCHEBI:15896
ChEBI Name3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Stars
DefinitionA seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4.
Secondary ChEBI IDsCHEBI:1376, CHEBI:11690, CHEBI:19876
Last Modified28 July 2014
DownloadsMolfile
FormulaC19H24O4
Net Charge0
Average Mass316.397
Monoisotopic Mass316.16746
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCc1c(C)ccc(O)c1O
InChIInChI=1S/C19H24O4/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/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
InChIKeyYUHVBHDSVLKFNI-NJSLBKSFSA-N
ChEBI Ontology
Outgoing Relation(s)
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione (CHEBI:15896) is a seco-androstane (CHEBI:26616)
IUPAC Name 
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Synonym  Source
3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dioneKEGG COMPOUND
UniProt Name  Source
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dioneUniProt
Manual XrefsDatabases
C04793KEGG COMPOUND
C04793KEGG COMPOUND
LMST02020062LIPID MAPS
SDTPDBeChem
Registry NumbersSources
Reaxys:21218726Reaxys
Citations