CHEBI:139909 - bkos#14-CoA(4-)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 bkos#14-CoA(4-)
ChEBI ID CHEBI:139909
Definition Conjugate base of bkos#14-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C35H54N7O22P3S
Net Charge -4
Average Mass 1049.826
Monoisotopic Mass 1049.22774
InChI InChI=1S/C35H58N7O22P3S/c1-19-21(44)14-22(45)34(61-19)58-11-6-4-5-7-20(43)13-25(47)68-12-10-37-24(46)8-9-38-32(50)29(49)35(2,3)16-60-67(56,57)64-66(54,55)59-15-23-28(63-65(51,52)53)27(48)33(62-23)42-18-41-26-30(36)39-17-40-31(26)42/h17-19,21-23,27-29,33-34,44-45,48-49H,4-16H2,1-3H3,(H,37,46)(H,38,50)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-4/t19-,21+,22+,23+,27+,28+,29-,33+,34+/m0/s1
InChIKey YTQUEXXGYCWVEC-DMONYOBISA-J
SMILES C[C@@H]1O[C@@H](OCCCCCC(=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 bkos#14-CoA(4-) (CHEBI:139909) is a organic molecular entity (CHEBI:50860)