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CHEBI:146203 - (2R)-ibuprofenoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:146203
ChEBI Name(2R)-ibuprofenoyl-CoA(4−)
Stars
ASCII Name(2R)-ibuprofenoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-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-/m1/s1
InChIKeyZWOQHSZKILPKKA-NGSKWOHTSA-J
ChEBI Ontology
Outgoing Relation(s)
(2R)-ibuprofenoyl-CoA(4−) (CHEBI:146203) is a (2R)-2-methylacyl-CoA(4−) (CHEBI:57313)
Synonym  Source
(2R)-ibuprofenoyl-coenzyme ASUBMITTER
UniProt Name  Source
(2R)-ibuprofenoyl-CoAUniProt
Manual XrefsDatabases
CPD-19078MetaCyc
Citations