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CHEBI:28955 - 2-methoxy-17β-estradiol

Default Structure
ChEBI IDCHEBI:28955
ChEBI Name2-methoxy-17β-estradiol
Stars
ASCII Name2-methoxy-17beta-estradiol
DefinitionA 17β-hydroxy steroid, being 17β-estradiol methoxylated at C-2.
Secondary ChEBI IDsCHEBI:1187, CHEBI:19675, CHEBI:42274
Last Modified5 May 2017
DownloadsMolfile
FormulaC19H26O3
Net Charge0
Average Mass302.414
Monoisotopic Mass302.18819
SMILES[H][C@@]12CCc3cc(O)c(OC)cc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKeyCQOQDQWUFQDJMK-SSTWWWIQSA-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:
antimitotic  Any compound that inhibits cell division (mitosis).
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).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
angiogenesis modulating agent  An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents.
ChEBI Ontology
Outgoing Relation(s)
2-methoxy-17β-estradiol (CHEBI:28955) has functional parent 17β-estradiol (CHEBI:16469)
2-methoxy-17β-estradiol (CHEBI:28955) has role angiogenesis modulating agent (CHEBI:50926)
2-methoxy-17β-estradiol (CHEBI:28955) has role antimitotic (CHEBI:64911)
2-methoxy-17β-estradiol (CHEBI:28955) has role antineoplastic agent (CHEBI:35610)
2-methoxy-17β-estradiol (CHEBI:28955) has role human metabolite (CHEBI:77746)
2-methoxy-17β-estradiol (CHEBI:28955) has role metabolite (CHEBI:25212)
2-methoxy-17β-estradiol (CHEBI:28955) has role mouse metabolite (CHEBI:75771)
2-methoxy-17β-estradiol (CHEBI:28955) is a 17β-hydroxy steroid (CHEBI:35343)
2-methoxy-17β-estradiol (CHEBI:28955) is a 3-hydroxy steroid (CHEBI:36834)
Incoming Relation(s)
2-methoxy-17β-estradiol 3-O-(β-D-glucuronide) (CHEBI:36491) has functional parent 2-methoxy-17β-estradiol (CHEBI:28955)
IUPAC Name 
2-methoxyestra-1,3,5(10)-triene-3,17β-diol
Synonyms  Source
1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHERPDBeChem
2-Hydroxyestradol 2-methyl etherChemIDplus
2-methoxyestradiolChEBI
2-Methoxyestradiol-17betaKEGG COMPOUND
PanzemChemIDplus
UniProt Name  Source
2-methoxy-17β-estradiolUniProt
Manual XrefsDatabases
C05302KEGG COMPOUND
CA2499254Patent
CN1672746Patent
JP2005270658Patent
LMST02010035LIPID MAPS
US2009104246Patent
Registry NumbersSources
Reaxys:3147966Reaxys
CAS:362-07-2ChemIDplus
CAS:362-07-2KEGG COMPOUND
Citations