CHEBI:139866 - bkas#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 bkas#26-CoA
ChEBI ID CHEBI:139866
Definition CoA ester of bkas#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/c1-25(67-41-29(52)20-28(51)26(2)68-41)13-11-9-7-5-6-8-10-12-14-27(50)19-32(54)75-18-17-44-31(53)15-16-45-39(57)36(56)42(3,4)22-66-74(63,64)71-73(61,62)65-21-30-35(70-72(58,59)60)34(55)40(69-30)49-24-48-33-37(43)46-23-47-38(33)49/h23-26,28-30,34-36,40-41,51-52,55-56H,5-22H2,1-4H3,(H,44,53)(H,45,57)(H,61,62)(H,63,64)(H2,43,46,47)(H2,58,59,60)/t25-,26+,28-,29-,30-,34-,35-,36+,40-,41-/m1/s1
InChIKey KYBVXOLPOWVXON-OBNMEJALSA-N
SMILES C[C@H](CCCCCCCCCCC(=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#26-CoA (CHEBI:139866) is a organic molecular entity (CHEBI:50860)