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CHEBI:139705 - ascr#3-CoA

ChEBI IDCHEBI:139705
ChEBI Nameascr#3-CoA
Stars
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#3.
Last Modified5 January 2021
SubmitterMichael Witting
DownloadsMolfile
FormulaC36H60N7O21P3S
Net Charge0
Average Mass1051.893
Monoisotopic Mass1051.27758
SMILESC[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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=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
InChIKeyLJNHJSMQBSSAJU-RSGXBDOCSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
ascr#3-CoA(4−) (CHEBI:139706) is conjugate base of ascr#3-CoA (CHEBI:139705)