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CHEBI:165616 - CoA(12:0(3Ke))

ChEBI IDCHEBI:165616
ChEBI NameCoA(12:0(3Ke))
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H56N7O18P3S
Net Charge0
Average Mass963.831
Monoisotopic Mass963.26154
SMILESCCCCCCCCCC(=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(O)C1OP(=O)(O)O
InChIInChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26?,27?,28+,32-/m1/s1
InChIKeyHQANBZHVWIDNQZ-VDAJAACXSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
CoA(12:0(3Ke)) (CHEBI:165616) is a acyl-CoA (CHEBI:17984)
IUPAC Name 
S-[2-[3-[[(2R)-4-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxododecanethioate