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CHEBI:28744 - 2-hydroxy-17β-estradiol

ChEBI IDCHEBI:28744
ChEBI Name2-hydroxy-17β-estradiol
Stars
ASCII Name2-hydroxy-17beta-estradiol
DefinitionA 2-hydroxy steroid that consists of 17β-estradiol having an additional hydroxy group at position 2.
Secondary ChEBI IDsCHEBI:1155, CHEBI:19637, CHEBI:42267
Last Modified17 July 2017
DownloadsMolfile
FormulaC18H24O3
Net Charge0
Average Mass288.387
Monoisotopic Mass288.17254
SMILES[H][C@@]12CCc3cc(O)c(O)cc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
InChIKeyDILDHNKDVHLEQB-XSSYPUMDSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Application:
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-17β-estradiol (CHEBI:28744) has functional parent 17β-estradiol (CHEBI:16469)
2-hydroxy-17β-estradiol (CHEBI:28744) has role carcinogenic agent (CHEBI:50903)
2-hydroxy-17β-estradiol (CHEBI:28744) has role human metabolite (CHEBI:77746)
2-hydroxy-17β-estradiol (CHEBI:28744) has role metabolite (CHEBI:25212)
2-hydroxy-17β-estradiol (CHEBI:28744) has role mouse metabolite (CHEBI:75771)
2-hydroxy-17β-estradiol (CHEBI:28744) has role prodrug (CHEBI:50266)
2-hydroxy-17β-estradiol (CHEBI:28744) is a 17β-hydroxy steroid (CHEBI:35343)
2-hydroxy-17β-estradiol (CHEBI:28744) is a 2-hydroxy steroid (CHEBI:36857)
Incoming Relation(s)
2-hydroxy-17β-estradiol 2-O-(β-D-glucuronide) (CHEBI:137907) has functional parent 2-hydroxy-17β-estradiol (CHEBI:28744)
2-hydroxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:137837) has functional parent 2-hydroxy-17β-estradiol (CHEBI:28744)
2-hydroxy-17β-estradiol 3-sulfate (CHEBI:136585) has functional parent 2-hydroxy-17β-estradiol (CHEBI:28744)
2-hydroxy-17β-estradiol 3-sulfate(1−) (CHEBI:133942) has functional parent 2-hydroxy-17β-estradiol (CHEBI:28744)
IUPAC Name 
estra-1,3,5(10)-triene-2,3,17β-triol
Synonyms  Source
2-Hydroxyestradiol-17betaKEGG COMPOUND
(17β)-estra-1,3,5(10)-triene-2,3,17-triolChemIDplus
2-OH-estradiolChemIDplus
2-OH-E2ChemIDplus
2-OH-EstradiolKEGG COMPOUND
2-Hydroxyestradiol-17betaKEGG COMPOUND
UniProt Name  Source
2-hydroxy-17β-estradiolUniProt
Manual XrefsDatabases
C05301KEGG COMPOUND
C05301KEGG COMPOUND
LMST02010027LIPID MAPS
DB07706DrugBank
Registry NumbersSources
Reaxys:2219367Reaxys
CAS:362-05-0ChemIDplus
CAS:362-05-0KEGG COMPOUND
Citations