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CHEBI:140031 - oscr#31-CoA(4−)

ChEBI IDCHEBI:140031
ChEBI Nameoscr#31-CoA(4−)
Stars
ASCII Nameoscr#31-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#31-CoA; major species at pH 7.3.
Last Modified20 February 2018
SubmitterMichael Witting
DownloadsMolfile
FormulaC45H74N7O21P3S
Net Charge-4
Average Mass1174.104
Monoisotopic Mass1173.38933
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC/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/C45H78N7O21P3S/c1-30-31(53)25-32(54)44(70-30)67-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-35(56)77-24-22-47-34(55)20-21-48-42(59)39(58)45(2,3)27-69-76(65,66)73-75(63,64)68-26-33-38(72-74(60,61)62)37(57)43(71-33)52-29-51-36-40(46)49-28-50-41(36)52/h17,19,28-33,37-39,43-44,53-54,57-58H,4-16,18,20-27H2,1-3H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/b19-17+/t30-,31+,32+,33+,37+,38+,39-,43+,44+/m0/s1
InChIKeyCQFCWTFGTVZYLJ-YHIYKHASSA-J
ChEBI Ontology
Outgoing Relation(s)
oscr#31-CoA(4−) (CHEBI:140031) is a acyl-CoA(4−) (CHEBI:58342)
oscr#31-CoA(4−) (CHEBI:140031) is conjugate base of oscr#31-CoA (CHEBI:140030)
Incoming Relation(s)
oscr#31-CoA (CHEBI:140030) is conjugate acid of oscr#31-CoA(4−) (CHEBI:140031)
Synonyms  Source
(2E)-18-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]octadec-2-enoyl-CoA(4−)ChEBI
(2E)-18-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]octadec-2-enoyl-coenzyme A(4−)ChEBI
oscr#31-coenzyme A(4−)ChEBI