CHEBI:139804 - bhos#26-CoA(4-)

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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 bhos#26-CoA(4-)
ChEBI ID CHEBI:139804
Definition Conjugate base of bhos#26-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
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Formula C42H70N7O22P3S
Net Charge -4
Average Mass 1150.028
Monoisotopic Mass 1149.35294
InChI InChI=1S/C42H74N7O22P3S/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/h24-30,34-36,40-41,50-52,55-56H,4-23H2,1-3H3,(H,44,53)(H,45,57)(H,61,62)(H,63,64)(H2,43,46,47)(H2,58,59,60)/p-4/t26-,27+,28+,29+,30+,34+,35+,36-,40+,41+/m0/s1
InChIKey HSZGYVDGKGUWHL-WFYPENTMSA-J
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](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 bhos#26-CoA(4-) (CHEBI:139804) is a organic molecular entity (CHEBI:50860)