EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:146204 - (2S)-ibuprofenoyl-CoA(4−)

ChEBI IDCHEBI:146204
ChEBI Name(2S)-ibuprofenoyl-CoA(4−)
Stars
ASCII Name(2S)-ibuprofenoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3.
SubmitterAnne Morgat
DownloadsMolfile
FormulaC34H48N7O17P3S
Net Charge-4
Average Mass951.779
Monoisotopic Mass951.20622
SMILESCC(C)Cc1ccc([C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1
InChIInChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-4/t20-,23+,26+,27+,28-,32+/m0/s1
InChIKeyZWOQHSZKILPKKA-MIXAKNBRSA-J
ChEBI Ontology
Outgoing Relation(s)
(2S)-ibuprofenoyl-CoA(4−) (CHEBI:146204) is a (2S)-2-methylacyl-CoA(4−) (CHEBI:57314)
Synonym  Source
(2S)-ibuprofenoyl-coenzyme A(4−)SUBMITTER
UniProt Name  Source
(2S)-ibuprofenoyl-CoAUniProt
Manual XrefsDatabases
CPD-19079MetaCyc
Citations