CHEBI:140031 - oscr#31-CoA(4−)

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ChEBI Name oscr#31-CoA(4−)
ChEBI ID CHEBI:140031
ChEBI ASCII Name oscr#31-CoA(4-)
Definition An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#31-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Michael Witting
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C45H74N7O21P3S
Net Charge -4
Average Mass 1174.093
Monoisotopic Mass 1173.38933
InChI InChI=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
InChIKey CQFCWTFGTVZYLJ-YHIYKHASSA-J
SMILES S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(\C=C\CCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O
ChEBI Ontology
Outgoing 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 oscr#31-CoA (CHEBI:140030) is conjugate acid of oscr#31-CoA(4−) (CHEBI:140031)
Synonyms Sources
(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
Last Modified
20 February 2018