CHEBI:139635 - ascr#16-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#16-CoA(4-)
ChEBI ID CHEBI:139635
Definition Conjugate base of ascr#16-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C37H60N7O21P3S
Net Charge -4
Average Mass 1063.895
Monoisotopic Mass 1063.27978
InChI InChI=1S/C37H64N7O21P3S/c1-21(61-36-24(46)16-23(45)22(2)62-36)10-8-6-5-7-9-11-27(48)69-15-14-39-26(47)12-13-40-34(51)31(50)37(3,4)18-60-68(57,58)65-67(55,56)59-17-25-30(64-66(52,53)54)29(49)35(63-25)44-20-43-28-32(38)41-19-42-33(28)44/h19-25,29-31,35-36,45-46,49-50H,5-18H2,1-4H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/t21-,22+,23-,24-,25-,29-,30-,31+,35-,36-/m1/s1
InChIKey XTCPWIMNUWLNDA-JCHDDRLYSA-J
SMILES C[C@H](CCCCCCCC(=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#16-CoA(4-) (CHEBI:139635) is a organic molecular entity (CHEBI:50860)