CHEBI:139660 - ascr#24-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#24-CoA
ChEBI ID CHEBI:139660
Definition CoA ester of ascr#24
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C41H72N7O21P3S
Net Charge 0
Average Mass 1124.034
Monoisotopic Mass 1123.37148
InChI InChI=1S/C41H72N7O21P3S/c1-25(65-40-28(50)20-27(49)26(2)66-40)14-12-10-8-6-5-7-9-11-13-15-31(52)73-19-18-43-30(51)16-17-44-38(55)35(54)41(3,4)22-64-72(61,62)69-71(59,60)63-21-29-34(68-70(56,57)58)33(53)39(67-29)48-24-47-32-36(42)45-23-46-37(32)48/h23-29,33-35,39-40,49-50,53-54H,5-22H2,1-4H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/t25-,26+,27-,28-,29-,33-,34-,35+,39-,40-/m1/s1
InChIKey RHEUNSXBOXZGRN-MOFCAGNDSA-N
SMILES C[C@H](CCCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
ChEBI Ontology
Outgoing ascr#24-CoA (CHEBI:139660) is a organic molecular entity (CHEBI:50860)