CHEBI:139692 - ascr#34-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#34-CoA(4-)
ChEBI ID CHEBI:139692
Definition Conjugate base of ascr#34-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C46H78N7O21P3S
Net Charge -4
Average Mass 1190.135
Monoisotopic Mass 1189.42063
InChI InChI=1S/C46H82N7O21P3S/c1-30(70-45-33(55)25-32(54)31(2)71-45)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-36(57)78-24-23-48-35(56)21-22-49-43(60)40(59)46(3,4)27-69-77(66,67)74-76(64,65)68-26-34-39(73-75(61,62)63)38(58)44(72-34)53-29-52-37-41(47)50-28-51-42(37)53/h28-34,38-40,44-45,54-55,58-59H,5-27H2,1-4H3,(H,48,56)(H,49,60)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/p-4/t30-,31+,32-,33-,34-,38-,39-,40+,44-,45-/m1/s1
InChIKey VXRIAHGMUGBBCY-LHEWSEIRSA-J
SMILES C[C@H](CCCCCCCCCCCCCCCCC(=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#34-CoA(4-) (CHEBI:139692) is a organic molecular entity (CHEBI:50860)