CHEBI:139934 - bkos#26-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#26-CoA
ChEBI ID CHEBI:139934
Definition CoA ester of bkos#26
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C42H72N7O22P3S
Net Charge 0
Average Mass 1152.044
Monoisotopic Mass 1151.36640
InChI InChI=1S/C42H72N7O22P3S/c1-26-28(51)21-29(52)41(68-26)65-18-13-11-9-7-5-4-6-8-10-12-14-27(50)20-32(54)75-19-17-44-31(53)15-16-45-39(57)36(56)42(2,3)23-67-74(63,64)71-73(61,62)66-22-30-35(70-72(58,59)60)34(55)40(69-30)49-25-48-33-37(43)46-24-47-38(33)49/h24-26,28-30,34-36,40-41,51-52,55-56H,4-23H2,1-3H3,(H,44,53)(H,45,57)(H,61,62)(H,63,64)(H2,43,46,47)(H2,58,59,60)/t26-,28+,29+,30+,34+,35+,36-,40+,41+/m0/s1
InChIKey RNGXWGWSIXNJNH-MCKZJXPSSA-N
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=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#26-CoA (CHEBI:139934) is a organic molecular entity (CHEBI:50860)