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CHEBI:145763 - 6-ketoestriol

ChEBI IDCHEBI:145763
ChEBI Name6-ketoestriol
Stars
DefinitionA 3-hydroxy steroid that is estriol carrying an oxo group at position 6.
Last Modified20 January 2020
Submittermwilliams
DownloadsMolfile
FormulaC18H22O4
Net Charge0
Average Mass302.370
Monoisotopic Mass302.15181
SMILES[H][C@@]12CC(=O)c3cc(O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]21[H]
InChIInChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1
InChIKeyPYFIDTBVOMQKDC-XCYHEEQWSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (30450336)
Roles Classification
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
6-ketoestriol (CHEBI:145763) has functional parent estriol (CHEBI:27974)
6-ketoestriol (CHEBI:145763) has parent hydride estrane (CHEBI:23966)
6-ketoestriol (CHEBI:145763) has role human urinary metabolite (CHEBI:84087)
6-ketoestriol (CHEBI:145763) is a 16α-hydroxy steroid (CHEBI:16799)
6-ketoestriol (CHEBI:145763) is a 17β-hydroxy steroid (CHEBI:35343)
6-ketoestriol (CHEBI:145763) is a 3-hydroxy steroid (CHEBI:36834)
6-ketoestriol (CHEBI:145763) is a 6-oxo steroid (CHEBI:36883)
IUPAC Name 
3,16α,17β-trihydroxyestra-1,3,5(10)-trien-6-one
Synonyms  Source
6-oxoestriolChEBI
6-oxo-estriolChEBI
(1R,2R,3aS,3bR,9bS,11aS)-1,2,7-trihydroxy-11a-methyl-1,2,3,3a,3b,4,9b,10,11,11a-decahydro-5H-cyclopenta[a]phenanthren-5-oneIUPAC
6-oxoestratriolHMDB
6-oxo-16α,17β-estriolHMDB
Manual XrefsDatabases
HMDB0000530HMDB
LMST02010053LIPID MAPS
FDB022098FooDB
Registry NumbersSources
CAS:7323-86-6ChEBI
Citations