CHEBI:139748 - bhas#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 bhas#26-CoA
ChEBI ID CHEBI:139748
Definition CoA ester of bhas#26
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C42H74N7O22P3S
Net Charge 0
Average Mass 1154.060
Monoisotopic Mass 1153.38205
InChI InChI=1S/C42H74N7O22P3S/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/h23-30,34-36,40-41,50-52,55-56H,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+,27-,28-,29-,30-,34-,35-,36+,40-,41-/m1/s1
InChIKey IITVBXVYXBIMDR-PYTUUMMTSA-N
SMILES C[C@H](CCCCCCCCCC[C@@H](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 bhas#26-CoA (CHEBI:139748) is a organic molecular entity (CHEBI:50860)