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CHEBI:233768 - 2-Ethylhexenoic acid Coenzyme A

Default Structure
ChEBI IDCHEBI:233768
ChEBI Name2-Ethylhexenoic acid Coenzyme A
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC29H44N7O17P3S
Net Charge-4
Average Mass887.692
Monoisotopic Mass887.17492
SMILESCCC/C=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/C29H48N7O17P3S/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/h8,15-16,18,21-23,27,38-39H,5-7,9-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-8+/t18-,21-,22-,23+,27-/m1/s1
InChIKeyJNDVIUFPZOLLKK-BFKGZCJPSA-J
ChEBI Ontology
Outgoing Relation(s)
2-Ethylhexenoic acid Coenzyme A (CHEBI:233768) 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-{[(2E)-2-ethylhex-2-enoyl]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