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CHEBI:139740 - bhas#20-CoA(4-)

Default Structure
ChEBI IDCHEBI:139740
ChEBI Namebhas#20-CoA(4-)
Stars
DefinitionConjugate base of bhas#20-CoA
SubmitterMichael Witting
DownloadsMolfile
FormulaC39H64N7O22P3S
Net Charge-4
Average Mass1107.957
Monoisotopic Mass1107.30599
SMILESC[C@H](CCCCCCC[C@@H](O)CC(=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/C39H68N7O22P3S/c1-22(64-38-26(49)17-25(48)23(2)65-38)10-8-6-5-7-9-11-24(47)16-29(51)72-15-14-41-28(50)12-13-42-36(54)33(53)39(3,4)19-63-71(60,61)68-70(58,59)62-18-27-32(67-69(55,56)57)31(52)37(66-27)46-21-45-30-34(40)43-20-44-35(30)46/h20-27,31-33,37-38,47-49,52-53H,5-19H2,1-4H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/p-4/t22-,23+,24-,25-,26-,27-,31-,32-,33+,37-,38-/m1/s1
InChIKeyIHZFDLUHVLMDSE-XRJSQUDDSA-J
ChEBI Ontology
Outgoing Relation(s)
bhas#20-CoA(4-) (CHEBI:139740) is a organic molecular entity (CHEBI:50860)