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CHEBI:233749 - 3-Oxo-2,6-dimethyloct-2-enedioic acid CoA

Default Structure
ChEBI IDCHEBI:233749
ChEBI Name3-Oxo-2,6-dimethyloct-2-enedioic acid CoA
Stars
DefinitionBeta-oxidation intermediate
SubmitterJoanne
DownloadsMolfile
FormulaC31H45N7O20P3S
Net Charge-5
Average Mass960.719
Monoisotopic Mass960.16804
SMILESCC(CCC(=O)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-])CC(=O)[O-]
InChIInChI=1S/C31H50N7O20P3S/c1-16(11-21(41)42)5-6-18(39)17(2)30(46)62-10-9-33-20(40)7-8-34-28(45)25(44)31(3,4)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(43)29(56-19)38-15-37-22-26(32)35-14-36-27(22)38/h14-17,19,23-25,29,43-44H,5-13H2,1-4H3,(H,33,40)(H,34,45)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-5/t16?,17?,19-,23+,24-,25+,29+/m1/s1
InChIKeyVFCKVDZCUCHXIK-NDPVHNLKSA-I
ChEBI Ontology
Outgoing Relation(s)
3-Oxo-2,6-dimethyloct-2-enedioic acid CoA (CHEBI:233749) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
8-[(2-{3-[(2R)-3-[({[({[(2R,3S,4S,5S)-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-6,8-dioxooctanoic acid
Citations