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Chemical Entities of Biological Interest Ontology
Last uploaded:
November 5, 2024
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| Preferred Name | treprostinil | |
| Synonyms |
treprostinil treprostinilo treprostinilum ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_50861 |
|
| charge |
0
|
|
| database_cross_reference |
KEGG:D06213 Drug_Central:2720 CAS:81846-19-7 DrugBank:DB00374
|
|
| formula |
C23H34O5
|
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_55347 http://purl.obolibrary.org/obo/CHEBI_85234 http://purl.obolibrary.org/obo/CHEBI_50427 http://purl.obolibrary.org/obo/CHEBI_35620 |
|
| has_exact_synonym |
({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
treprostinil treprostinilo treprostinilum
|
|
| id |
CHEBI:50861
|
|
| in_subset | ||
| inchi |
InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1
|
|
| inchikey |
PAJMKGZZBBTTOY-ZFORQUDYSA-N
|
|
| label |
treprostinil
|
|
| mass |
390.51306
|
|
| monoisotopicmass |
390.24062
|
|
| notation |
CHEBI:50861
|
|
| prefLabel |
treprostinil
|
|
| smiles |
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2
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| treeView | ||
| subClassOf |
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