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CHEBI:140000 - oscr#21-CoA(4−)

ChEBI IDCHEBI:140000
ChEBI Nameoscr#21-CoA(4−)
Stars
ASCII Nameoscr#21-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#21-CoA; major species at pH 7.3.
Last Modified1 March 2018
SubmitterMichael Witting
DownloadsMolfile
FormulaC40H64N7O21P3S
Net Charge-4
Average Mass1103.969
Monoisotopic Mass1103.31108
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCC/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/C40H68N7O21P3S/c1-25-26(48)20-27(49)39(65-25)62-18-13-11-9-7-5-4-6-8-10-12-14-30(51)72-19-17-42-29(50)15-16-43-37(54)34(53)40(2,3)22-64-71(60,61)68-70(58,59)63-21-28-33(67-69(55,56)57)32(52)38(66-28)47-24-46-31-35(41)44-23-45-36(31)47/h12,14,23-28,32-34,38-39,48-49,52-53H,4-11,13,15-22H2,1-3H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-4/b14-12+/t25-,26+,27+,28+,32+,33+,34-,38+,39+/m0/s1
InChIKeyNLXRDQDURDPQJS-OMVAVZHESA-J
ChEBI Ontology
Outgoing Relation(s)
oscr#21-CoA(4−) (CHEBI:140000) is a acyl-CoA(4−) (CHEBI:58342)
oscr#21-CoA(4−) (CHEBI:140000) is conjugate base of oscr#21-CoA (CHEBI:139999)
Incoming Relation(s)
oscr#21-CoA (CHEBI:139999) is conjugate acid of oscr#21-CoA(4−) (CHEBI:140000)
Synonyms  Source
oscr#21-coenzyme A(4−)ChEBI
(2E)-13-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]tridec-2-enoyl-coenzyme A(4−)ChEBI
(2E)-13-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]tridec-2-enoyl-CoA(4−)ChEBI