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CHEBI:139648 - ascr#20-CoA

Default Structure
ChEBI IDCHEBI:139648
ChEBI Nameascr#20-CoA
Stars
DefinitionCoA ester of ascr#20
SubmitterMichael Witting
DownloadsMolfile
FormulaC39H68N7O21P3S
Net Charge0
Average Mass1095.990
Monoisotopic Mass1095.34018
SMILESC[C@H](CCCCCCCCCC(=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/C39H68N7O21P3S/c1-23(63-38-26(48)18-25(47)24(2)64-38)12-10-8-6-5-7-9-11-13-29(50)71-17-16-41-28(49)14-15-42-36(53)33(52)39(3,4)20-62-70(59,60)67-69(57,58)61-19-27-32(66-68(54,55)56)31(51)37(65-27)46-22-45-30-34(40)43-21-44-35(30)46/h21-27,31-33,37-38,47-48,51-52H,5-20H2,1-4H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/t23-,24+,25-,26-,27-,31-,32-,33+,37-,38-/m1/s1
InChIKeyLTJQAXAZDNZYTJ-XMGAAXOPSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#20-CoA (CHEBI:139648) is a organic molecular entity (CHEBI:50860)