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CHEBI:139679 - ascr#30-CoA

Default Structure
ChEBI IDCHEBI:139679
ChEBI Nameascr#30-CoA
Stars
DefinitionCoA ester of ascr#30
SubmitterMichael Witting
DownloadsMolfile
FormulaC44H78N7O21P3S
Net Charge0
Average Mass1166.125
Monoisotopic Mass1165.41843
SMILESC[C@H](CCCCCCCCCCCCCCC(=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/C44H78N7O21P3S/c1-28(68-43-31(53)23-30(52)29(2)69-43)17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(55)76-22-21-46-33(54)19-20-47-41(58)38(57)44(3,4)25-67-75(64,65)72-74(62,63)66-24-32-37(71-73(59,60)61)36(56)42(70-32)51-27-50-35-39(45)48-26-49-40(35)51/h26-32,36-38,42-43,52-53,56-57H,5-25H2,1-4H3,(H,46,54)(H,47,58)(H,62,63)(H,64,65)(H2,45,48,49)(H2,59,60,61)/t28-,29+,30-,31-,32-,36-,37-,38+,42-,43-/m1/s1
InChIKeyCCLLNHFPRJSACA-PXGZYQLKSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#30-CoA (CHEBI:139679) is a organic molecular entity (CHEBI:50860)