CHEBI:139798 - bhos#22-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#22-CoA(4-)
ChEBI ID CHEBI:139798
Definition Conjugate base of bhos#22-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
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Formula C40H66N7O22P3S
Net Charge -4
Average Mass 1121.975
Monoisotopic Mass 1121.32164
InChI InChI=1S/C40H70N7O22P3S/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/h22-28,32-34,38-39,48-50,53-54H,4-21H2,1-3H3,(H,42,51)(H,43,55)(H,59,60)(H,61,62)(H2,41,44,45)(H2,56,57,58)/p-4/t24-,25+,26+,27+,28+,32+,33+,34-,38+,39+/m0/s1
InChIKey ZEXWFLNGXVGPOQ-DVNLUXLOSA-J
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCC[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#22-CoA(4-) (CHEBI:139798) is a organic molecular entity (CHEBI:50860)