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CHEBI:139946 - bkos#32-CoA

Default Structure
ChEBI IDCHEBI:139946
ChEBI Namebkos#32-CoA
Stars
DefinitionCoA ester of bkos#32
SubmitterMichael Witting
DownloadsMolfile
FormulaC45H78N7O22P3S
Net Charge0
Average Mass1194.135
Monoisotopic Mass1193.41335
SMILESC[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(=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/C45H78N7O22P3S/c1-29-31(54)24-32(55)44(71-29)68-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-30(53)23-35(57)78-22-20-47-34(56)18-19-48-42(60)39(59)45(2,3)26-70-77(66,67)74-76(64,65)69-25-33-38(73-75(61,62)63)37(58)43(72-33)52-28-51-36-40(46)49-27-50-41(36)52/h27-29,31-33,37-39,43-44,54-55,58-59H,4-26H2,1-3H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t29-,31+,32+,33+,37+,38+,39-,43+,44+/m0/s1
InChIKeyAPBHWNXEAUZPBJ-YCHRLHCWSA-N
ChEBI Ontology
Outgoing Relation(s)
bkos#32-CoA (CHEBI:139946) is a organic molecular entity (CHEBI:50860)