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CHEBI:139622 - ascr#12-CoA

Default Structure
ChEBI IDCHEBI:139622
ChEBI Nameascr#12-CoA
Stars
DefinitionCoA ester of ascr#12
SubmitterMichael Witting
DownloadsMolfile
FormulaC33H56N7O21P3S
Net Charge0
Average Mass1011.828
Monoisotopic Mass1011.24628
SMILESC[C@H](CCCC(=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/C33H56N7O21P3S/c1-17(57-32-20(42)12-19(41)18(2)58-32)6-5-7-23(44)65-11-10-35-22(43)8-9-36-30(47)27(46)33(3,4)14-56-64(53,54)61-63(51,52)55-13-21-26(60-62(48,49)50)25(45)31(59-21)40-16-39-24-28(34)37-15-38-29(24)40/h15-21,25-27,31-32,41-42,45-46H,5-14H2,1-4H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t17-,18+,19-,20-,21-,25-,26-,27+,31-,32-/m1/s1
InChIKeyFOLUBALGOGRIEZ-VEFQNNLJSA-N
ChEBI Ontology
Outgoing Relation(s)
ascr#12-CoA (CHEBI:139622) is a organic molecular entity (CHEBI:50860)