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CHEBI:140049 - oscr#37-CoA(4−)

ChEBI IDCHEBI:140049
ChEBI Nameoscr#37-CoA(4−)
Stars
ASCII Nameoscr#37-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#37-CoA; major species at pH 7.3.
Last Modified19 February 2018
SubmitterMichael Witting
DownloadsMolfile
FormulaC48H80N7O21P3S
Net Charge-4
Average Mass1216.185
Monoisotopic Mass1215.43628
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC/C=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-])[C@H](O)C[C@H]1O
InChIInChI=1S/C48H84N7O21P3S/c1-33-34(56)28-35(57)47(73-33)70-26-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-38(59)80-27-25-50-37(58)23-24-51-45(62)42(61)48(2,3)30-72-79(68,69)76-78(66,67)71-29-36-41(75-77(63,64)65)40(60)46(74-36)55-32-54-39-43(49)52-31-53-44(39)55/h20,22,31-36,40-42,46-47,56-57,60-61H,4-19,21,23-30H2,1-3H3,(H,50,58)(H,51,62)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b22-20+/t33-,34+,35+,36+,40+,41+,42-,46+,47+/m0/s1
InChIKeyJKBOXTKVZYBYDR-AYXSMRJJSA-J
ChEBI Ontology
Outgoing Relation(s)
oscr#37-CoA(4−) (CHEBI:140049) is a acyl-CoA(4−) (CHEBI:58342)
oscr#37-CoA(4−) (CHEBI:140049) is conjugate base of oscr#37-CoA (CHEBI:140048)
Incoming Relation(s)
oscr#37-CoA (CHEBI:140048) is conjugate acid of oscr#37-CoA(4−) (CHEBI:140049)
Synonyms  Source
(2E)-21-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]henicos-2-enoyl-CoA(4−)ChEBI
(2E)-21-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]henicos-2-enoyl-coenzyme A(4−)ChEBI
oscr#37-coenzyme A(4−)ChEBI