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CHEBI:139634 - ascr#16-CoA

Default Structure
ChEBI IDCHEBI:139634
ChEBI Nameascr#16-CoA
Stars
DefinitionCoA ester of ascr#16
SubmitterMichael Witting
DownloadsMolfile
FormulaC37H64N7O21P3S
Net Charge0
Average Mass1067.936
Monoisotopic Mass1067.30888
SMILESC[C@H](CCCCCCCC(=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/C37H64N7O21P3S/c1-21(61-36-24(46)16-23(45)22(2)62-36)10-8-6-5-7-9-11-27(48)69-15-14-39-26(47)12-13-40-34(51)31(50)37(3,4)18-60-68(57,58)65-67(55,56)59-17-25-30(64-66(52,53)54)29(49)35(63-25)44-20-43-28-32(38)41-19-42-33(28)44/h19-25,29-31,35-36,45-46,49-50H,5-18H2,1-4H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/t21-,22+,23-,24-,25-,29-,30-,31+,35-,36-/m1/s1
InChIKeyXTCPWIMNUWLNDA-JCHDDRLYSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#16-CoA (CHEBI:139634) is a organic molecular entity (CHEBI:50860)