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CHEBI:139683 - ascr#31-CoA(4-)

Default Structure
ChEBI IDCHEBI:139683
ChEBI Nameascr#31-CoA(4-)
Stars
DefinitionConjugate base of ascr#31-CoA
SubmitterMichael Witting
DownloadsMolfile
FormulaC45H74N7O21P3S
Net Charge-4
Average Mass1174.104
Monoisotopic Mass1173.38933
SMILESC[C@H](CCCCCCCCCCCCC/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/C45H78N7O21P3S/c1-29(69-44-32(54)24-31(53)30(2)70-44)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-35(56)77-23-22-47-34(55)20-21-48-42(59)39(58)45(3,4)26-68-76(65,66)73-75(63,64)67-25-33-38(72-74(60,61)62)37(57)43(71-33)52-28-51-36-40(46)49-27-50-41(36)52/h17,19,27-33,37-39,43-44,53-54,57-58H,5-16,18,20-26H2,1-4H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/b19-17+/t29-,30+,31-,32-,33-,37-,38-,39+,43-,44-/m1/s1
InChIKeyPGBXNMCJTCWEAK-YRWWTNLCSA-J
ChEBI Ontology
Outgoing Relation(s)
ascr#31-CoA(4-) (CHEBI:139683) is a organic molecular entity (CHEBI:50860)