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CHEBI:140037 - oscr#33-CoA(4−)

ChEBI IDCHEBI:140037
ChEBI Nameoscr#33-CoA(4−)
Stars
ASCII Nameoscr#33-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#33-CoA; major species at pH 7.3.
Last Modified20 February 2018
SubmitterMichael Witting
DownloadsMolfile
FormulaC46H76N7O21P3S
Net Charge-4
Average Mass1188.131
Monoisotopic Mass1187.40498
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC/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/C46H80N7O21P3S/c1-31-32(54)26-33(55)45(71-31)68-24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-36(57)78-25-23-48-35(56)21-22-49-43(60)40(59)46(2,3)28-70-77(66,67)74-76(64,65)69-27-34-39(73-75(61,62)63)38(58)44(72-34)53-30-52-37-41(47)50-29-51-42(37)53/h18,20,29-34,38-40,44-45,54-55,58-59H,4-17,19,21-28H2,1-3H3,(H,48,56)(H,49,60)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/p-4/b20-18+/t31-,32+,33+,34+,38+,39+,40-,44+,45+/m0/s1
InChIKeyWZVQWQTVGATIDP-AEAONTGWSA-J
ChEBI Ontology
Outgoing Relation(s)
oscr#33-CoA(4−) (CHEBI:140037) is a acyl-CoA(4−) (CHEBI:58342)
oscr#33-CoA(4−) (CHEBI:140037) is conjugate base of oscr#33-CoA (CHEBI:140036)
Incoming Relation(s)
oscr#33-CoA (CHEBI:140036) is conjugate acid of oscr#33-CoA(4−) (CHEBI:140037)
Synonyms  Source
oscr#33-coenzyme A(4−)ChEBI
(2E)-19-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]nonadec-2-enoyl-coenzyme A(4−)ChEBI
(2E)-19-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]nonadec-2-enoyl-CoA(4−)ChEBI