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CHEBI:233747 - 2,6-dimethyloctanedioic acid coa

Default Structure
ChEBI IDCHEBI:233747
ChEBI Name2,6-dimethyloctanedioic acid coa
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC31H47N7O19P3S
Net Charge-5
Average Mass946.736
Monoisotopic Mass946.18877
SMILESCC(CCCC(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-])CC(=O)[O-]
InChIInChI=1S/C31H52N7O19P3S/c1-17(12-21(40)41)6-5-7-18(2)30(45)61-11-10-33-20(39)8-9-34-28(44)25(43)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-24(56-58(46,47)48)23(42)29(55-19)38-16-37-22-26(32)35-15-36-27(22)38/h15-19,23-25,29,42-43H,5-14H2,1-4H3,(H,33,39)(H,34,44)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t17?,18?,19-,23+,24-,25+,29-/m1/s1
InChIKeyYDXJLNFZLXRFJJ-FHEGXIFGSA-I
ChEBI Ontology
Outgoing Relation(s)
2,6-dimethyloctanedioic acid coa (CHEBI:233747) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
8-[(2-{3-[(2R)-3-[({[({[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3,7-dimethyl-8-oxooctanoic acid
Citations