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CHEBI:139701 - ascr#37-CoA(4-)

Default Structure
ChEBI IDCHEBI:139701
ChEBI Nameascr#37-CoA(4-)
Stars
DefinitionConjugate base of ascr#37-CoA
SubmitterMichael Witting
DownloadsMolfile
FormulaC48H80N7O21P3S
Net Charge-4
Average Mass1216.185
Monoisotopic Mass1215.43628
SMILESC[C@H](CCCCCCCCCCCCCCCC/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/C48H84N7O21P3S/c1-32(72-47-35(57)27-34(56)33(2)73-47)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-38(59)80-26-25-50-37(58)23-24-51-45(62)42(61)48(3,4)29-71-79(68,69)76-78(66,67)70-28-36-41(75-77(63,64)65)40(60)46(74-36)55-31-54-39-43(49)52-30-53-44(39)55/h20,22,30-36,40-42,46-47,56-57,60-61H,5-19,21,23-29H2,1-4H3,(H,50,58)(H,51,62)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b22-20+/t32-,33+,34-,35-,36-,40-,41-,42+,46-,47-/m1/s1
InChIKeyXNBBZGOWLSWVFT-PKLBZRTESA-J
ChEBI Ontology
Outgoing Relation(s)
ascr#37-CoA(4-) (CHEBI:139701) is a organic molecular entity (CHEBI:50860)