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Biological and Environmental Research Ontology
Last uploaded:
December 23, 2022
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| Preferred Name | all-trans-acitretin | |
| Synonyms |
(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid Acitretinum Acitretina Acitretine Etretin Neotigason Soriatane acitretin (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_50173 |
|
| alternative term |
(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid Acitretinum Acitretina Acitretine Etretin Neotigason Soriatane acitretin (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
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| bearer of | ||
| charge |
0
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| database_cross_reference |
Patent:DE2414619 CAS:55079-83-9 Beilstein:2458933 Wikipedia:Acitretin DrugBank:DB00459 Drug_Central:78 Patent:US4105681 KEGG:D02754
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|
| formula |
C21H26O3
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|
| has_exact_synonym |
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
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|
| has_obo_namespace |
chebi_ontology
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| has_related_synonym |
(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid Acitretinum Acitretina Acitretine Etretin Neotigason Soriatane acitretin
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|
| id |
CHEBI:50173
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|
| in_subset | ||
| inchi |
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
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|
| inchikey |
IHUNBGSDBOWDMA-AQFIFDHZSA-N
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|
| label |
all-trans-acitretin
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|
| mass |
326.42934
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|
| monoisotopicmass |
326.18819
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|
| notation |
CHEBI:50173
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|
| prefLabel |
all-trans-acitretin
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| RO_0000087 | ||
| smiles |
COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C
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| subClassOf |
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| Mapping To | Ontology | Source |
|---|---|---|
| http://purl.obolibrary.org/obo/CHEBI_50173 | FIDEO | SAME_URI |
| http://purl.obolibrary.org/obo/CHEBI_50173 | DINTO | SAME_URI |
| http://purl.obolibrary.org/obo/CHEBI_50173 | CHEBI | SAME_URI |
| http://purl.obolibrary.org/obo/CHEBI_50173 | BIOMODELS | SAME_URI |
| http://purl.obolibrary.org/obo/CHEBI_50173 | DINTO | LOOM |
| http://purl.obolibrary.org/obo/CHEBI_50173 | CHEBI | LOOM |
| http://purl.obolibrary.org/obo/CHEBI_50173 | BIOMODELS | LOOM |