CHEBI:62845 - 4-hydroxy-17β-estradiol

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ChEBI Name 4-hydroxy-17β-estradiol
ChEBI ID CHEBI:62845
ChEBI ASCII Name 4-hydroxy-17beta-estradiol
Definition A 4-hydroxy steroid that consists of 17β-estradiol having an additional hydroxy group at position 4.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:34424
Supplier Information ChemicalBook:CB7852828, eMolecules:515060, ZINC000000388706
Download Molfile XML SDF
Formula C18H24O3
Net Charge 0
Average Mass 288.38140
Monoisotopic Mass 288.17254
InChI InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
InChIKey QOZFCKXEVSGWGS-ZHIYBZGJSA-N
SMILES [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1c(O)c(O)ccc21
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 4-hydroxy-17β-estradiol (CHEBI:62845) has functional parent 17β-estradiol (CHEBI:16469)
4-hydroxy-17β-estradiol (CHEBI:62845) has role metabolite (CHEBI:25212)
4-hydroxy-17β-estradiol (CHEBI:62845) is a 4-hydroxy steroid (CHEBI:62846)
Incoming 4-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137911) has functional parent 4-hydroxy-17β-estradiol (CHEBI:62845)
4-hydroxy-17β-estradiol 4-O-(β-D-glucuronide) (CHEBI:137917) has functional parent 4-hydroxy-17β-estradiol (CHEBI:62845)
IUPAC Name
estra-1,3,5(10)-triene-3,14,17β-triol
Synonyms Sources
3,4,17beta-estriol HMDB
3,4,17beta-trihydroxy-1,3,5[10]-estratriene HMDB
4-hydroxy-17β-estradiol UniProt
4-hydroxyestradiol LIPID MAPS
4-Hydroxyestradiol-17beta KEGG COMPOUND
4-OH-Estradiol KEGG COMPOUND
4OHE2 HMDB
Manual Xrefs Databases
C14209 KEGG COMPOUND
HMDB0005896 HMDB
LMST02010028 LIPID MAPS
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Registry Numbers Types Sources
2219366 Reaxys Registry Number Reaxys
5976-61-4 CAS Registry Number ChemIDplus
Citations Types Sources
10077490 PubMed citation Europe PMC
11258977 PubMed citation Europe PMC
11812141 PubMed citation Europe PMC
11961123 PubMed citation Europe PMC
12093619 PubMed citation Europe PMC
12493568 PubMed citation Europe PMC
16112522 PubMed citation Europe PMC
17173372 PubMed citation Europe PMC
18379081 PubMed citation Europe PMC
20540524 PubMed citation Europe PMC
20708024 PubMed citation Europe PMC
9554872 PubMed citation Europe PMC
Last Modified
17 July 2017