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CHEBI:139878 - bkas#32-CoA

Default Structure
ChEBI IDCHEBI:139878
ChEBI Namebkas#32-CoA
Stars
DefinitionCoA ester of bkas#32
SubmitterMichael Witting
DownloadsMolfile
FormulaC45H78N7O22P3S
Net Charge0
Average Mass1194.135
Monoisotopic Mass1193.41335
SMILESC[C@H](CCCCCCCCCCCCCC(=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/C45H78N7O22P3S/c1-28(70-44-32(55)23-31(54)29(2)71-44)16-14-12-10-8-6-5-7-9-11-13-15-17-30(53)22-35(57)78-21-20-47-34(56)18-19-48-42(60)39(59)45(3,4)25-69-77(66,67)74-76(64,65)68-24-33-38(73-75(61,62)63)37(58)43(72-33)52-27-51-36-40(46)49-26-50-41(36)52/h26-29,31-33,37-39,43-44,54-55,58-59H,5-25H2,1-4H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t28-,29+,31-,32-,33-,37-,38-,39+,43-,44-/m1/s1
InChIKeyFNQYKJBDADQDOW-SJKUMDECSA-N
ChEBI Ontology
Outgoing Relation(s)
bkas#32-CoA (CHEBI:139878) is a organic molecular entity (CHEBI:50860)