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CHEBI:233718 - 2-ethylhydracrylyl-Coenzyme A

Default Structure
ChEBI IDCHEBI:233718
ChEBI Name2-ethylhydracrylyl-Coenzyme A
Stars
SubmitterJoanne
DownloadsMolfile
FormulaC26H40N7O18P3S
Net Charge-4
Average Mass863.626
Monoisotopic Mass863.13853
SMILESCCC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]
InChIInChI=1S/C26H44N7O18P3S/c1-4-14(9-34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-19(50-52(40,41)42)18(36)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,34,36-37H,4-11H2,1-3H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4
InChIKeyNDDYNALPBMSTNJ-UHFFFAOYSA-J
ChEBI Ontology
Outgoing Relation(s)
2-ethylhydracrylyl-Coenzyme A (CHEBI:233718) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[2-(hydroxymethyl)butanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonym  Source
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-({2-[(2-{[2-(hydroxymethyl)butanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acidSUBMITTER
Citations