CHEBI:139623 - ascr#12-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#12-CoA(4-)
ChEBI ID CHEBI:139623
Definition Conjugate base of ascr#12-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C33H53N7O21P3S
Net Charge -3
Average Mass 1008.797
Monoisotopic Mass 1008.22445
InChI InChI=1S/C33H56N7O21P3S/c1-17(57-32-20(42)12-19(41)18(2)58-32)6-5-7-23(44)65-11-10-35-22(43)8-9-36-30(47)27(46)33(3,4)14-56-64(53,54)61-63(51,52)55-13-21-26(60-62(48,49)50)25(45)31(59-21)40-16-39-24-28(34)37-15-38-29(24)40/h15-21,25-27,31-32,41-42,45-46H,5-14H2,1-4H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-3/t17-,18+,19-,20-,21-,25-,26-,27+,31-,32-/m1/s1
InChIKey FOLUBALGOGRIEZ-VEFQNNLJSA-K
SMILES C[C@H](CCCC(=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#12-CoA(4-) (CHEBI:139623) is a organic molecular entity (CHEBI:50860)