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CHEBI:139637 - ascr#17-CoA

Default Structure
ChEBI IDCHEBI:139637
ChEBI Nameascr#17-CoA
Stars
DefinitionCoA ester of ascr#17
SubmitterMichael Witting
DownloadsMolfile
FormulaC38H64N7O21P3S
Net Charge0
Average Mass1079.947
Monoisotopic Mass1079.30888
SMILESC[C@H](CCCCCC/C=C/C(=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/C38H64N7O21P3S/c1-22(62-37-25(47)17-24(46)23(2)63-37)11-9-7-5-6-8-10-12-28(49)70-16-15-40-27(48)13-14-41-35(52)32(51)38(3,4)19-61-69(58,59)66-68(56,57)60-18-26-31(65-67(53,54)55)30(50)36(64-26)45-21-44-29-33(39)42-20-43-34(29)45/h10,12,20-26,30-32,36-37,46-47,50-51H,5-9,11,13-19H2,1-4H3,(H,40,48)(H,41,52)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/b12-10+/t22-,23+,24-,25-,26-,30-,31-,32+,36-,37-/m1/s1
InChIKeyNTTGTUXVGXRUEX-HUIHDKTASA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#17-CoA (CHEBI:139637) is a organic molecular entity (CHEBI:50860)