CHEBI:139878 - bkas#32-CoA

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name bkas#32-CoA
ChEBI ID CHEBI:139878
Definition CoA ester of bkas#32
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C45H78N7O22P3S
Net Charge 0
Average Mass 1194.124
Monoisotopic Mass 1193.41335
InChI InChI=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
InChIKey FNQYKJBDADQDOW-SJKUMDECSA-N
SMILES C[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]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
ChEBI Ontology
Outgoing bkas#32-CoA (CHEBI:139878) is a organic molecular entity (CHEBI:50860)