CHEBI:139886 - bkas#36-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 bkas#36-CoA
ChEBI ID CHEBI:139886
Definition CoA ester of bkas#36
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C47H82N7O22P3S
Net Charge 0
Average Mass 1222.177
Monoisotopic Mass 1221.44465
InChI InChI=1S/C47H82N7O22P3S/c1-30(72-46-34(57)25-33(56)31(2)73-46)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-32(55)24-37(59)80-23-22-49-36(58)20-21-50-44(62)41(61)47(3,4)27-71-79(68,69)76-78(66,67)70-26-35-40(75-77(63,64)65)39(60)45(74-35)54-29-53-38-42(48)51-28-52-43(38)54/h28-31,33-35,39-41,45-46,56-57,60-61H,5-27H2,1-4H3,(H,49,58)(H,50,62)(H,66,67)(H,68,69)(H2,48,51,52)(H2,63,64,65)/t30-,31+,33-,34-,35-,39-,40-,41+,45-,46-/m1/s1
InChIKey JJUTWCDFHADBPH-CQLIVUGMSA-N
SMILES C[C@H](CCCCCCCCCCCCCCCC(=O)CC(=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 bkas#36-CoA (CHEBI:139886) is a organic molecular entity (CHEBI:50860)