CHEBI:139926 - bkos#22-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 bkos#22-CoA
ChEBI ID CHEBI:139926
Definition CoA ester of bkos#22
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C40H68N7O22P3S
Net Charge 0
Average Mass 1123.991
Monoisotopic Mass 1123.33510
InChI InChI=1S/C40H68N7O22P3S/c1-24-26(49)19-27(50)39(66-24)63-16-11-9-7-5-4-6-8-10-12-25(48)18-30(52)73-17-15-42-29(51)13-14-43-37(55)34(54)40(2,3)21-65-72(61,62)69-71(59,60)64-20-28-33(68-70(56,57)58)32(53)38(67-28)47-23-46-31-35(41)44-22-45-36(31)47/h22-24,26-28,32-34,38-39,49-50,53-54H,4-21H2,1-3H3,(H,42,51)(H,43,55)(H,59,60)(H,61,62)(H2,41,44,45)(H2,56,57,58)/t24-,26+,27+,28+,32+,33+,34-,38+,39+/m0/s1
InChIKey KZLLMHRQZUFGPG-NCOQZWFFSA-N
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O
ChEBI Ontology
Outgoing bkos#22-CoA (CHEBI:139926) is a organic molecular entity (CHEBI:50860)