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CHEBI:42319 - 17β-estradiol 6-O-(carboxymethyl)oxime

ChEBI IDCHEBI:42319
ChEBI Name17β-estradiol 6-O-(carboxymethyl)oxime
Stars
ASCII Name17beta-estradiol 6-O-(carboxymethyl)oxime
DefinitionAn oxime O-ether that is a derivative of 17β-estradiol having an O-(carboxymethyl)oxime group at the 6-position.
Last Modified11 January 2017
DownloadsMolfile
FormulaC20H25NO5
Net Charge0
Average Mass359.422
Monoisotopic Mass359.17327
SMILES[H][C@@]12C/C(=N\OCC(=O)O)c3cc(O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1
InChIKeyAWARIMYXKAIIGO-FIIMHDCBSA-N
Roles Classification
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
17β-estradiol 6-O-(carboxymethyl)oxime (CHEBI:42319) has functional parent 17β-estradiol (CHEBI:16469)
17β-estradiol 6-O-(carboxymethyl)oxime (CHEBI:42319) has role epitope (CHEBI:53000)
17β-estradiol 6-O-(carboxymethyl)oxime (CHEBI:42319) is a oxime O-ether (CHEBI:36816)
IUPAC Name 
{[(3,17β-dihydroxyestra-1(10),2,4-trien-6-ylidene)amino]oxy}acetic acid
Synonyms  Source
ESTRADIOL-6 CARBOXYL-METHYL-OXIMEPDBeChem
({[(6E,9beta,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-6-ylidene]amino}oxy)acetic acidPDBeChem
Estradiol-6-(O-carboxymethyl)oximeChemIDplus
Estradiol-6-cmoChemIDplus
Manual XrefsDatabases
ECOPDBeChem
1JNHPDB
Registry NumbersSources
Reaxys:2339969Reaxys
CAS:35048-47-6ChemIDplus
Citations