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CHEBI:139844 - bkas#16-CoA(4-)

Default Structure
ChEBI IDCHEBI:139844
ChEBI Namebkas#16-CoA(4-)
Stars
DefinitionConjugate base of bkas#16-CoA
SubmitterMichael Witting
DownloadsMolfile
FormulaC37H58N7O22P3S
Net Charge-4
Average Mass1077.887
Monoisotopic Mass1077.25904
SMILESC[C@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C37H62N7O22P3S/c1-20(62-36-24(47)15-23(46)21(2)63-36)8-6-5-7-9-22(45)14-27(49)70-13-12-39-26(48)10-11-40-34(52)31(51)37(3,4)17-61-69(58,59)66-68(56,57)60-16-25-30(65-67(53,54)55)29(50)35(64-25)44-19-43-28-32(38)41-18-42-33(28)44/h18-21,23-25,29-31,35-36,46-47,50-51H,5-17H2,1-4H3,(H,39,48)(H,40,52)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-4/t20-,21+,23-,24-,25-,29-,30-,31+,35-,36-/m1/s1
InChIKeyHTLWASUKQCZOKR-NWYLSFCUSA-J
ChEBI Ontology
Outgoing Relation(s)
bkas#16-CoA(4-) (CHEBI:139844) is a organic molecular entity (CHEBI:50860)