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Neuroscience Information Framework (NIF) Standard Ontology
| Preferred Name | methotrexate | |
| Synonyms |
Trexall N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid methotrexate 4-amino-N(10)-methylpteroylglutamic acid Ledertrexate Rheumatrex metotrexato MTX Emtexate 4-amino-10-methylfolic acid methotrexatum METHOTREXATE Methotrexate N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_44185 |
|
| alternative label |
Trexall N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid methotrexate 4-amino-N(10)-methylpteroylglutamic acid Ledertrexate Rheumatrex metotrexato MTX Emtexate 4-amino-10-methylfolic acid methotrexatum METHOTREXATE Methotrexate N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid
|
|
| charge |
0
|
|
| database_cross_reference |
CAS:59-05-2 PDBeChem:MTX KEGG:D00142 Wikipedia:Methotrexate LINCS:LSM-5690 Beilstein:70669 DrugBank:DB00563 KEGG:C01937 Patent:US2512572 Drug_Central:1751
|
|
| formula |
C20H22N8O5
|
|
| has characteristic |
http://purl.obolibrary.org/obo/CHEBI_35705 http://purl.obolibrary.org/obo/CHEBI_35610 http://purl.obolibrary.org/obo/CHEBI_50683 http://purl.obolibrary.org/obo/CHEBI_59517 http://purl.obolibrary.org/obo/CHEBI_50177 |
|
| has exact synonym |
METHOTREXATE Methotrexate N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid
|
|
| has functional parent | ||
| has role |
http://purl.obolibrary.org/obo/CHEBI_35705 http://purl.obolibrary.org/obo/CHEBI_35610 http://purl.obolibrary.org/obo/CHEBI_50683 http://purl.obolibrary.org/obo/CHEBI_59517 http://purl.obolibrary.org/obo/CHEBI_50177 |
|
| has_alternative_id |
CHEBI:44183 CHEBI:6837
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
Trexall N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid methotrexate 4-amino-N(10)-methylpteroylglutamic acid Ledertrexate Rheumatrex metotrexato MTX Emtexate 4-amino-10-methylfolic acid methotrexatum
|
|
| id |
CHEBI:44185
|
|
| in_subset | ||
| inchi |
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
|
|
| inchikey |
FBOZXECLQNJBKD-ZDUSSCGKSA-N
|
|
| is conjugate acid of | ||
| label |
methotrexate
|
|
| mass |
454.43960
|
|
| monoisotopicmass |
454.17132
|
|
| notation |
CHEBI:44185
|
|
| preferred label |
methotrexate
|
|
| prefLabel |
methotrexate
|
|
| smiles |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
|
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_26373 |
| Delete | Subject | Author | Type | Created |
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| No notes to display |