CHEBI:139654 - ascr#22-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#22-CoA
ChEBI ID CHEBI:139654
Definition An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#22.
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C40H70N7O21P3S
Net Charge 0
Average Mass 1110.010
Monoisotopic Mass 1109.35583
InChI InChI=1S/C40H70N7O21P3S/c1-24(64-39-27(49)19-26(48)25(2)65-39)13-11-9-7-5-6-8-10-12-14-30(51)72-18-17-42-29(50)15-16-43-37(54)34(53)40(3,4)21-63-71(60,61)68-70(58,59)62-20-28-33(67-69(55,56)57)32(52)38(66-28)47-23-46-31-35(41)44-22-45-36(31)47/h22-28,32-34,38-39,48-49,52-53H,5-21H2,1-4H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/t24-,25+,26-,27-,28-,32-,33-,34+,38-,39-/m1/s1
InChIKey NGYZNCDTCQYDGF-GVCRIRRXSA-N
SMILES C[C@H](CCCCCCCCCCC(=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#22-CoA (CHEBI:139654) has functional parent ascr#22 (CHEBI:78960)
ascr#22-CoA (CHEBI:139654) is a acyl-CoA (CHEBI:17984)
ascr#22-CoA (CHEBI:139654) is conjugate acid of ascr#22-CoA(4−) (CHEBI:139655)
Incoming ascr#22-CoA(4−) (CHEBI:139655) is conjugate base of ascr#22-CoA (CHEBI:139654)
Last Modified
05 January 2021