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CHEBI:139835 - bkas#12-CoA

Default Structure
ChEBI IDCHEBI:139835
ChEBI Namebkas#12-CoA
Stars
DefinitionCoA ester of bkas#12
SubmitterMichael Witting
DownloadsMolfile
FormulaC33H54N7O22P3S
Net Charge0
Average Mass1025.811
Monoisotopic Mass1025.22555
SMILESC[C@H](CC(=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/C33H54N7O22P3S/c1-16(58-32-20(43)11-19(42)17(2)59-32)9-18(41)10-23(45)66-8-7-35-22(44)5-6-36-30(48)27(47)33(3,4)13-57-65(54,55)62-64(52,53)56-12-21-26(61-63(49,50)51)25(46)31(60-21)40-15-39-24-28(34)37-14-38-29(24)40/h14-17,19-21,25-27,31-32,42-43,46-47H,5-13H2,1-4H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t16-,17+,19-,20-,21-,25-,26-,27+,31-,32-/m1/s1
InChIKeySOIDBLBUCQIJLL-AUNNCQRVSA-N
ChEBI Ontology
Outgoing Relation(s)
bkas#12-CoA (CHEBI:139835) is a organic molecular entity (CHEBI:50860)