CHEBI:145763 - 6-ketoestriol

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ChEBI Name 6-ketoestriol
ChEBI ID CHEBI:145763
Definition A 3-hydroxy steroid that is estriol carrying an oxo group at position 6.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Mark Williams
Supplier Information
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Formula C18H22O4
Net Charge 0
Average Mass 302.370
Monoisotopic Mass 302.15181
InChI InChI=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
InChIKey PYFIDTBVOMQKDC-XCYHEEQWSA-N
SMILES O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(C(=O)C3)C=C(O)C=C4)[H])[H])(C[C@H]1O)[H])C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: PubMed
Roles Classification
Biological Role(s): human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
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ChEBI Ontology
Outgoing 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 Sources
(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-one IUPAC
6-oxo-16α,17β-estriol HMDB
6-oxo-estriol ChEBI
6-oxoestratriol HMDB
6-oxoestriol ChEBI
Manual Xrefs Databases
FDB022098 FooDB
HMDB0000530 HMDB
LMST02010053 LIPID MAPS
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Registry Number Type Source
7323-86-6 CAS Registry Number ChEBI
Citations Waiting for Citations Types Sources
14412941 PubMed citation Europe PMC
30450336 PubMed citation Europe PMC
Last Modified
20 January 2020