CHEBI:139780 - bhos#12-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#12-CoA(4-)
ChEBI ID CHEBI:139780
Definition Conjugate base of bhos#12-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C33H52N7O22P3S
Net Charge -4
Average Mass 1023.788
Monoisotopic Mass 1023.21209
InChI InChI=1S/C33H56N7O22P3S/c1-17-19(42)12-20(43)32(59-17)56-9-4-5-18(41)11-23(45)66-10-8-35-22(44)6-7-36-30(48)27(47)33(2,3)14-58-65(54,55)62-64(52,53)57-13-21-26(61-63(49,50)51)25(46)31(60-21)40-16-39-24-28(34)37-15-38-29(24)40/h15-21,25-27,31-32,41-43,46-47H,4-14H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-4/t17-,18+,19+,20+,21+,25+,26+,27-,31+,32+/m0/s1
InChIKey UGENGPKSXSGTSW-XTKLXGSESA-J
SMILES C[C@@H]1O[C@@H](OCCC[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#12-CoA(4-) (CHEBI:139780) is a organic molecular entity (CHEBI:50860)