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CHEBI:139954 - bkos#36-CoA

Default Structure
ChEBI IDCHEBI:139954
ChEBI Namebkos#36-CoA
Stars
DefinitionCoA ester of bkos#36
SubmitterMichael Witting
DownloadsMolfile
FormulaC47H82N7O22P3S
Net Charge0
Average Mass1222.189
Monoisotopic Mass1221.44465
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=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](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C47H82N7O22P3S/c1-31-33(56)26-34(57)46(73-31)70-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-32(55)25-37(59)80-24-22-49-36(58)20-21-50-44(62)41(61)47(2,3)28-72-79(68,69)76-78(66,67)71-27-35-40(75-77(63,64)65)39(60)45(74-35)54-30-53-38-42(48)51-29-52-43(38)54/h29-31,33-35,39-41,45-46,56-57,60-61H,4-28H2,1-3H3,(H,49,58)(H,50,62)(H,66,67)(H,68,69)(H2,48,51,52)(H2,63,64,65)/t31-,33+,34+,35+,39+,40+,41-,45+,46+/m0/s1
InChIKeyPZVCNCBAEUMLNN-NUBFDJBOSA-N
ChEBI Ontology
Outgoing Relation(s)
bkos#36-CoA (CHEBI:139954) is a organic molecular entity (CHEBI:50860)