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

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ChEBI Name 17β-estradiol 6-O-(carboxymethyl)oxime
ChEBI ID CHEBI:42319
ChEBI ASCII Name 17beta-estradiol 6-O-(carboxymethyl)oxime
Definition An oxime O-ether that is a derivative of 17β-estradiol having an O-(carboxymethyl)oxime group at the 6-position.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H25NO5
Net Charge 0
Average Mass 359.41620
Monoisotopic Mass 359.17327
InChI InChI=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
InChIKey AWARIMYXKAIIGO-FIIMHDCBSA-N
SMILES [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C\C(=N/OCC(O)=O)c1cc(O)ccc21
Roles Classification
Biological Role(s): 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.
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ChEBI Ontology
Outgoing 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 Sources
({[(6E,9beta,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-6-ylidene]amino}oxy)acetic acid PDBeChem
ESTRADIOL-6 CARBOXYL-METHYL-OXIME PDBeChem
Estradiol-6-(O-carboxymethyl)oxime ChemIDplus
Estradiol-6-cmo ChemIDplus
Manual Xrefs Databases
1JNH PDB
ECO PDBeChem
View more database links
Registry Numbers Types Sources
2339969 Beilstein Registry Number Beilstein
2339969 Reaxys Registry Number Reaxys
35048-47-6 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
11812141 PubMed citation Europe PMC
Last Modified
11 January 2017