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CHEBI:233767 - 2-ethylhexanoic acid coenzyme A

Default Structure
ChEBI IDCHEBI:233767
ChEBI Name2-ethylhexanoic acid coenzyme A
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC29H46N7O17P3S
Net Charge-4
Average Mass889.708
Monoisotopic Mass889.19057
SMILESCCCCC(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/C29H50N7O17P3S/c1-5-7-8-17(6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17?,18-,21-,22-,23+,27-/m1/s1
InChIKeyJNQHBZNMZWDHLQ-PMDCUQHOSA-J
ChEBI Ontology
Outgoing Relation(s)
2-ethylhexanoic acid coenzyme A (CHEBI:233767) 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-ethylhexanoyl)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