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CHEBI:139886 - bkas#36-CoA

Default Structure
ChEBI IDCHEBI:139886
ChEBI Namebkas#36-CoA
Stars
DefinitionCoA ester of bkas#36
SubmitterMichael Witting
DownloadsMolfile
FormulaC47H82N7O22P3S
Net Charge0
Average Mass1222.189
Monoisotopic Mass1221.44465
SMILESC[C@H](CCCCCCCCCCCCCCCC(=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/C47H82N7O22P3S/c1-30(72-46-34(57)25-33(56)31(2)73-46)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-32(55)24-37(59)80-23-22-49-36(58)20-21-50-44(62)41(61)47(3,4)27-71-79(68,69)76-78(66,67)70-26-35-40(75-77(63,64)65)39(60)45(74-35)54-29-53-38-42(48)51-28-52-43(38)54/h28-31,33-35,39-41,45-46,56-57,60-61H,5-27H2,1-4H3,(H,49,58)(H,50,62)(H,66,67)(H,68,69)(H2,48,51,52)(H2,63,64,65)/t30-,31+,33-,34-,35-,39-,40-,41+,45-,46-/m1/s1
InChIKeyJJUTWCDFHADBPH-CQLIVUGMSA-N
ChEBI Ontology
Outgoing Relation(s)
bkas#36-CoA (CHEBI:139886) is a organic molecular entity (CHEBI:50860)