Chemical Entities of Biological Interest Ontology

Last uploaded: December 1, 2024
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Preferred Name

Quinupristin-dalfopristin
Synonyms

Quinupristin-dalfopristin
ID

http://purl.obolibrary.org/obo/CHEBI_8733
charge

0
database_cross_reference

KEGG:C08034

KEGG:D00854

CAS:126602-89-9
formula

C53H67N9O10S.C34H50N4O9S
has_exact_synonym

Quinupristin-dalfopristin
has_obo_namespace

chebi_ontology
id

CHEBI:8733
in_subset

http://purl.obolibrary.org/obo/chebi#2_STAR
inchi

InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b;10-9+,12-11+,23-18+/t31-,35?,37-,38+,39?,40+,43-,44+,45+;24-,25-,28-,31?,32-/m11/s1
inchikey

PPKJUHVNTMYXOD-HVWWIRKTSA-N
label

Quinupristin-dalfopristin
mass

1713.071
monoisotopicmass

1711.80301
notation

CHEBI:8733
prefLabel

Quinupristin-dalfopristin
smiles

CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(C)=C\[C@@H](O)CC(=O)Cc1nc(co1)C2=O.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1
treeView

http://purl.obolibrary.org/obo/CHEBI_50860
subClassOf

http://purl.obolibrary.org/obo/CHEBI_50860
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