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CHEBI:139688 - ascr#33-CoA

Default Structure
ChEBI IDCHEBI:139688
ChEBI Nameascr#33-CoA
Stars
DefinitionCoA ester of ascr#33
SubmitterMichael Witting
DownloadsMolfile
FormulaC46H80N7O21P3S
Net Charge0
Average Mass1192.163
Monoisotopic Mass1191.43408
SMILESC[C@H](CCCCCCCCCCCCCC/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/C46H80N7O21P3S/c1-30(70-45-33(55)25-32(54)31(2)71-45)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-36(57)78-24-23-48-35(56)21-22-49-43(60)40(59)46(3,4)27-69-77(66,67)74-76(64,65)68-26-34-39(73-75(61,62)63)38(58)44(72-34)53-29-52-37-41(47)50-28-51-42(37)53/h18,20,28-34,38-40,44-45,54-55,58-59H,5-17,19,21-27H2,1-4H3,(H,48,56)(H,49,60)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/b20-18+/t30-,31+,32-,33-,34-,38-,39-,40+,44-,45-/m1/s1
InChIKeyJOLWLBYSXWQTIQ-PYISUOGTSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#33-CoA (CHEBI:139688) is a organic molecular entity (CHEBI:50860)