CHEBI:139640 - ascr#18-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#18-CoA
ChEBI ID CHEBI:139640
Definition CoA ester of ascr#18
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C38H66N7O21P3S
Net Charge 0
Average Mass 1081.954
Monoisotopic Mass 1081.32453
InChI InChI=1S/C38H66N7O21P3S/c1-22(62-37-25(47)17-24(46)23(2)63-37)11-9-7-5-6-8-10-12-28(49)70-16-15-40-27(48)13-14-41-35(52)32(51)38(3,4)19-61-69(58,59)66-68(56,57)60-18-26-31(65-67(53,54)55)30(50)36(64-26)45-21-44-29-33(39)42-20-43-34(29)45/h20-26,30-32,36-37,46-47,50-51H,5-19H2,1-4H3,(H,40,48)(H,41,52)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/t22-,23+,24-,25-,26-,30-,31-,32+,36-,37-/m1/s1
InChIKey LYOSJULANSOBFP-NQIYERBDSA-N
SMILES C[C@H](CCCCCCCCC(=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#18-CoA (CHEBI:139640) is a organic molecular entity (CHEBI:50860)