CHEBI:139705 - ascr#3-CoA

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name ascr#3-CoA
ChEBI ID CHEBI:139705
Definition An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#3.
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
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Formula C36H60N7O21P3S
Net Charge 0
Average Mass 1051.890
Monoisotopic Mass 1051.27758
InChI InChI=1S/C36H60N7O21P3S/c1-20(60-35-23(45)15-22(44)21(2)61-35)9-7-5-6-8-10-26(47)68-14-13-38-25(46)11-12-39-33(50)30(49)36(3,4)17-59-67(56,57)64-66(54,55)58-16-24-29(63-65(51,52)53)28(48)34(62-24)43-19-42-27-31(37)40-18-41-32(27)43/h8,10,18-24,28-30,34-35,44-45,48-49H,5-7,9,11-17H2,1-4H3,(H,38,46)(H,39,50)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b10-8+/t20-,21+,22-,23-,24-,28-,29-,30+,34-,35-/m1/s1
InChIKey LJNHJSMQBSSAJU-RSGXBDOCSA-N
SMILES C[C@H](CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ascr#3-CoA (CHEBI:139705) has functional parent ascr#3 (CHEBI:78821)
ascr#3-CoA (CHEBI:139705) is a acyl-CoA (CHEBI:17984)
ascr#3-CoA (CHEBI:139705) is conjugate acid of ascr#3-CoA(4−) (CHEBI:139706)
Incoming ascr#3-CoA(4−) (CHEBI:139706) is conjugate base of ascr#3-CoA (CHEBI:139705)
Last Modified
05 January 2021