CHEBI:139643 - ascr#19-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#19-CoA
ChEBI ID CHEBI:139643
Definition CoA ester of ascr#19
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C39H66N7O21P3S
Net Charge 0
Average Mass 1093.965
Monoisotopic Mass 1093.32453
InChI InChI=1S/C39H66N7O21P3S/c1-23(63-38-26(48)18-25(47)24(2)64-38)12-10-8-6-5-7-9-11-13-29(50)71-17-16-41-28(49)14-15-42-36(53)33(52)39(3,4)20-62-70(59,60)67-69(57,58)61-19-27-32(66-68(54,55)56)31(51)37(65-27)46-22-45-30-34(40)43-21-44-35(30)46/h11,13,21-27,31-33,37-38,47-48,51-52H,5-10,12,14-20H2,1-4H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b13-11+/t23-,24+,25-,26-,27-,31-,32-,33+,37-,38-/m1/s1
InChIKey SDXGXVRQIWEAFM-KDRAIMEQSA-N
SMILES C[C@H](CCCCCCC/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#19-CoA (CHEBI:139643) is a organic molecular entity (CHEBI:50860)