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Biological and Environmental Research Ontology
Last uploaded:
December 23, 2022
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| Preferred Name | Ertugliflozin | |
| Synonyms |
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_188719 |
|
| alternative term |
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
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|
| charge |
0
|
|
| database_cross_reference |
Chemspider:26340533 Drug_Central:5270 DrugBank:DB11827 CAS:1210344-57-2 KEGG:D10313
|
|
| formula |
C22H25ClO7
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|
| has_exact_synonym |
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
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|
| has_obo_namespace |
chebi_ontology
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|
| id |
CHEBI:188719
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|
| in_subset | ||
| inchi |
InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
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|
| inchikey |
MCIACXAZCBVDEE-CUUWFGFTSA-N
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|
| label |
Ertugliflozin
|
|
| mass |
436.890
|
|
| monoisotopicmass |
436.12888
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|
| notation |
CHEBI:188719
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|
| prefLabel |
Ertugliflozin
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|
| smiles |
ClC1=C(C=C([C@]23O[C@]([C@@H](O)[C@H](O)[C@H]2O)(CO3)CO)C=C1)CC4=CC=C(OCC)C=C4
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| subClassOf |
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