EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:139997 - oscr#20-CoA(4−)

ChEBI IDCHEBI:139997
ChEBI Nameoscr#20-CoA(4−)
Stars
ASCII Nameoscr#20-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3.
Last Modified1 March 2018
SubmitterMichael Witting
DownloadsMolfile
FormulaC39H64N7O21P3S
Net Charge-4
Average Mass1091.958
Monoisotopic Mass1091.31108
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCCC(=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/C39H68N7O21P3S/c1-24-25(47)19-26(48)38(64-24)61-17-12-10-8-6-4-5-7-9-11-13-29(50)71-18-16-41-28(49)14-15-42-36(53)33(52)39(2,3)21-63-70(59,60)67-69(57,58)62-20-27-32(66-68(54,55)56)31(51)37(65-27)46-23-45-30-34(40)43-22-44-35(30)46/h22-27,31-33,37-38,47-48,51-52H,4-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/t24-,25+,26+,27+,31+,32+,33-,37+,38+/m0/s1
InChIKeyJURFBLSMNHCOJT-AOYMGUKVSA-J
ChEBI Ontology
Outgoing Relation(s)
oscr#20-CoA(4−) (CHEBI:139997) is a acyl-CoA(4−) (CHEBI:58342)
oscr#20-CoA(4−) (CHEBI:139997) is conjugate base of oscr#20-CoA (CHEBI:139996)
Incoming Relation(s)
oscr#20-CoA (CHEBI:139996) is conjugate acid of oscr#20-CoA(4−) (CHEBI:139997)
Synonyms  Source
12-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]dodecanoyl-coenzyme A(4−)ChEBI
oscr#20-coenzyme A(4−)ChEBI
12-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]dodecanoyl-CoA(4−)ChEBI