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CHEBI:139970 - oscr#12-CoA(4−)

ChEBI IDCHEBI:139970
ChEBI Nameoscr#12-CoA(4−)
Stars
ASCII Nameoscr#12-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3.
Last Modified15 March 2018
SubmitterMichael Witting
DownloadsMolfile
FormulaC33H52N7O21P3S
Net Charge-4
Average Mass1007.796
Monoisotopic Mass1007.21718
SMILESC[C@@H]1O[C@@H](OCCCCCC(=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/C33H56N7O21P3S/c1-18-19(41)13-20(42)32(58-18)55-11-6-4-5-7-23(44)65-12-10-35-22(43)8-9-36-30(47)27(46)33(2,3)15-57-64(53,54)61-63(51,52)56-14-21-26(60-62(48,49)50)25(45)31(59-21)40-17-39-24-28(34)37-16-38-29(24)40/h16-21,25-27,31-32,41-42,45-46H,4-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-4/t18-,19+,20+,21+,25+,26+,27-,31+,32+/m0/s1
InChIKeyJQSJPRMRKRGXEJ-BFRJETTRSA-J
ChEBI Ontology
Outgoing Relation(s)
oscr#12-CoA(4−) (CHEBI:139970) is a acyl-CoA(4−) (CHEBI:58342)
oscr#12-CoA(4−) (CHEBI:139970) is conjugate base of oscr#12-CoA (CHEBI:139969)
Incoming Relation(s)
oscr#12-CoA (CHEBI:139969) is conjugate acid of oscr#12-CoA(4−) (CHEBI:139970)
Synonyms  Source
oscr#12-coenzyme A(4−)ChEBI
6-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]hexanoyl-coenzyme A(4−)ChEBI
6-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]hexanoyl-CoA(4−)ChEBI