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CHEBI:139716 - ascr#9-CoA(4-)

Default Structure
ChEBI IDCHEBI:139716
ChEBI Nameascr#9-CoA(4-)
Stars
DefinitionConjugate base of ascr#9-CoA
SubmitterMichael Witting
DownloadsMolfile
FormulaC32H50N7O21P3S
Net Charge-4
Average Mass993.769
Monoisotopic Mass993.20153
SMILESC[C@H](CCC(=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/C32H54N7O21P3S/c1-16(56-31-19(41)11-18(40)17(2)57-31)5-6-22(43)64-10-9-34-21(42)7-8-35-29(46)26(45)32(3,4)13-55-63(52,53)60-62(50,51)54-12-20-25(59-61(47,48)49)24(44)30(58-20)39-15-38-23-27(33)36-14-37-28(23)39/h14-20,24-26,30-31,40-41,44-45H,5-13H2,1-4H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t16-,17+,18-,19-,20-,24-,25-,26+,30-,31-/m1/s1
InChIKeyHVPROCKVGKTEMD-XLWBODOSSA-J
ChEBI Ontology
Outgoing Relation(s)
ascr#9-CoA(4-) (CHEBI:139716) is a organic molecular entity (CHEBI:50860)