CHEBI:139795 - bhos#20-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#20-CoA(4-)
ChEBI ID CHEBI:139795
Definition Conjugate base of bhos#20-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
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Formula C39H64N7O22P3S
Net Charge -4
Average Mass 1107.948
Monoisotopic Mass 1107.30599
InChI InChI=1S/C39H68N7O22P3S/c1-23-25(48)18-26(49)38(65-23)62-15-10-8-6-4-5-7-9-11-24(47)17-29(51)72-16-14-41-28(50)12-13-42-36(54)33(53)39(2,3)20-64-71(60,61)68-70(58,59)63-19-27-32(67-69(55,56)57)31(52)37(66-27)46-22-45-30-34(40)43-21-44-35(30)46/h21-27,31-33,37-38,47-49,52-53H,4-20H2,1-3H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/p-4/t23-,24+,25+,26+,27+,31+,32+,33-,37+,38+/m0/s1
InChIKey FTWDSJJYJVYKSS-NHKRLHBJSA-J
SMILES C[C@@H]1O[C@@H](OCCCCCCCCC[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#20-CoA(4-) (CHEBI:139795) is a organic molecular entity (CHEBI:50860)