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CHEBI:62845 - 4-hydroxy-17β-estradiol

Default Structure
ChEBI IDCHEBI:62845
ChEBI Name4-hydroxy-17β-estradiol
Stars
ASCII Name4-hydroxy-17beta-estradiol
DefinitionA 4-hydroxy steroid that consists of 17β-estradiol having an additional hydroxy group at position 4.
Secondary ChEBI IDCHEBI:34424
Last Modified17 July 2017
SubmitterSteve
DownloadsMolfile
FormulaC18H24O3
Net Charge0
Average Mass288.387
Monoisotopic Mass288.17254
SMILES[H][C@@]12CCc3c(ccc(O)c3O)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=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
InChIKeyQOZFCKXEVSGWGS-ZHIYBZGJSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
3,4,17beta-estriolHMDB
3,4,17beta-trihydroxy-1,3,5[10]-estratrieneHMDB
4-hydroxyestradiolLIPID MAPS
4-Hydroxyestradiol-17betaKEGG COMPOUND
4OHE2HMDB
4-OH-EstradiolKEGG COMPOUND
UniProt Name  Source
4-hydroxy-17β-estradiolUniProt
Manual XrefsDatabases
C14209KEGG COMPOUND
HMDB0005896HMDB
LMST02010028LIPID MAPS
Registry NumbersSources
Reaxys:2219366Reaxys
CAS:5976-61-4ChemIDplus
Citations