CHEBI:139843 - bkas#16-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#16-CoA
ChEBI ID CHEBI:139843
Definition CoA ester of bkas#16
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information ZINC000096068396
Download Molfile XML SDF
Formula C37H62N7O22P3S
Net Charge 0
Average Mass 1081.911
Monoisotopic Mass 1081.28815
InChI InChI=1S/C37H62N7O22P3S/c1-20(62-36-24(47)15-23(46)21(2)63-36)8-6-5-7-9-22(45)14-27(49)70-13-12-39-26(48)10-11-40-34(52)31(51)37(3,4)17-61-69(58,59)66-68(56,57)60-16-25-30(65-67(53,54)55)29(50)35(64-25)44-19-43-28-32(38)41-18-42-33(28)44/h18-21,23-25,29-31,35-36,46-47,50-51H,5-17H2,1-4H3,(H,39,48)(H,40,52)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t20-,21+,23-,24-,25-,29-,30-,31+,35-,36-/m1/s1
InChIKey HTLWASUKQCZOKR-NWYLSFCUSA-N
SMILES C[C@H](CCCCCC(=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#16-CoA (CHEBI:139843) is a organic molecular entity (CHEBI:50860)