2-hydroxy-17beta-estradiol (CHEBI:28744)

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CHEBI:28744 - 2-hydroxy-17β-estradiol

ChEBI ID	CHEBI:28744
ChEBI Name	2-hydroxy-17β-estradiol
Stars
ASCII Name	2-hydroxy-17beta-estradiol
Definition	A 2-hydroxy steroid that consists of 17β-estradiol having an additional hydroxy group at position 2.
Secondary ChEBI IDs	CHEBI:1155, CHEBI:19637, CHEBI:42267
Last Modified	17 July 2017
Downloads	Molfile

Formula	C18H24O3
Net Charge	0
Average Mass	288.387
Monoisotopic Mass	288.17254
SMILES	[H][C@@]12CCc3cc(O)c(O)cc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChI	InChI=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
InChIKey	DILDHNKDVHLEQB-XSSYPUMDSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	-	DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090)	-	PubMed (19425150)	Source: BioModels - MODEL1507180067

Roles Classification

Biological Roles:

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).

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

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
(17β)-estra-1,3,5(10)-triene-2,3,17-triol	ChemIDplus
2-Hydroxyestradiol-17beta	KEGG COMPOUND
2-Hydroxyestradiol-17beta	KEGG COMPOUND
2-OH-E2	ChemIDplus
2-OH-estradiol	ChemIDplus
2-OH-Estradiol	KEGG COMPOUND

UniProt Name	Source
2-hydroxy-17β-estradiol	UniProt

Manual Xrefs	Databases
C05301	KEGG COMPOUND
C05301	KEGG COMPOUND
DB07706	DrugBank
LMST02010027	LIPID MAPS

Registry Numbers	Sources
Reaxys:2219367	Reaxys
CAS:362-05-0	ChemIDplus
CAS:362-05-0	KEGG COMPOUND

Citations