CHEBI:139682 - ascr#31-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#31-CoA
ChEBI ID CHEBI:139682
Definition CoA ester of ascr#31
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C45H78N7O21P3S
Net Charge 0
Average Mass 1178.124
Monoisotopic Mass 1177.41843
InChI InChI=1S/C45H78N7O21P3S/c1-29(69-44-32(54)24-31(53)30(2)70-44)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-35(56)77-23-22-47-34(55)20-21-48-42(59)39(58)45(3,4)26-68-76(65,66)73-75(63,64)67-25-33-38(72-74(60,61)62)37(57)43(71-33)52-28-51-36-40(46)49-27-50-41(36)52/h17,19,27-33,37-39,43-44,53-54,57-58H,5-16,18,20-26H2,1-4H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/b19-17+/t29-,30+,31-,32-,33-,37-,38-,39+,43-,44-/m1/s1
InChIKey PGBXNMCJTCWEAK-YRWWTNLCSA-N
SMILES C[C@H](CCCCCCCCCCCCC/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)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#31-CoA (CHEBI:139682) is a organic molecular entity (CHEBI:50860)