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CHEBI:233770 - 3-Oxo-2-Ethylhexanoic acid Coenzyme A

Default Structure
ChEBI IDCHEBI:233770
ChEBI Name3-Oxo-2-Ethylhexanoic acid Coenzyme A
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC29H44N7O18P3S
Net Charge-4
Average Mass903.691
Monoisotopic Mass903.16983
SMILESCCCC(=O)C(CC)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-]
InChIInChI=1S/C29H48N7O18P3S/c1-5-7-17(37)16(6-2)28(42)58-11-10-31-19(38)8-9-32-26(41)23(40)29(3,4)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h14-16,18,21-23,27,39-40H,5-13H2,1-4H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t16?,18-,21-,22-,23+,27-/m1/s1
InChIKeyUHKNHOSRAGFVEU-KYUGGUJGSA-J
ChEBI Ontology
Outgoing Relation(s)
3-Oxo-2-Ethylhexanoic acid Coenzyme A (CHEBI:233770) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2-ethyl-3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Citations