CHEBI:139649 - ascr#20-CoA(4-)

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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#20-CoA(4-)
ChEBI ID CHEBI:139649
Definition Conjugate base of ascr#20-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
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Formula C39H64N7O21P3S
Net Charge -4
Average Mass 1091.949
Monoisotopic Mass 1091.31108
InChI InChI=1S/C39H68N7O21P3S/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/h21-27,31-33,37-38,47-48,51-52H,5-20H2,1-4H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/t23-,24+,25-,26-,27-,31-,32-,33+,37-,38-/m1/s1
InChIKey LTJQAXAZDNZYTJ-XMGAAXOPSA-J
SMILES C[C@H](CCCCCCCCCC(=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#20-CoA(4-) (CHEBI:139649) is a organic molecular entity (CHEBI:50860)