trans,trans-2,4-hexadienoyl-CoA

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,4E)-hexa-2,4-dienethioate

Also Known As: Sorboyl-CoA|Sorbyl CoA|hexanoyl-coenzyme a|2,4-Hexadienoyl CoA|2,4-Hexadienoyl-CoA|trans,trans-2,4-hexadienoyl-CoA|(2E,4E)-hexadienoyl-CoA|S-(2,4-hexadienoyl) CoA|2trans,4trans-hexadienoyl-CoA|(E,E)-2,4-hexadienoyl-CoA|(2E,4E)-hexadienoyl-coenzyme A|trans-2,trans-4-Hexadienoyl CoA|(E,E)-2,4-hexadienoyl-coenzyme A|2trans,4trans-hexadienoyl-coenzyme A|S-(1-Oxo-2,4-hexadienyl)coenzyme A|trans,trans-2,4-hexadienoyl-coenzyme A|CID4369238; (Acyl-CoA); [M+H]+;|S-[(2E,4E)-1-Oxo-2,4-hexadienyl]coenzyme A|S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,4E)-hexa-2,4-dienethioate|HXC|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexa-2,4-dienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2E,4E)-hexa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid|3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-hexa-2,4-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|Adenosine 3 -phosphoric acid 5 -[diphosphoric acid beta-[(R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(1-oxo-2,4-hexadienyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutyl]] ester|Adenosine 3 -phosphoric acid 5 -[diphosphoric acid P2-[(R)-3-hydroxy-2,2-dimethyl-3-[[2-[[2-(1-oxo-2,4-hexadienylthio)ethyl]carbamoyl]ethyl]carbamoyl]propyl]] ester|Adenosine 3 -phosphoric acid 5 -[diphosphoric acid P2-[(R)-3-hydroxy-2,2-dimethyl-3-[[2-[[2-[[(2E,4E)-1-oxo-2,4-hexadien-1-yl]thio]ethyl]carbamoyl]ethyl]carbamoyl]propyl]] ester

Molecular Formula	C27H42N7O17P3S
Molecular Weight	861.1571 g/mol
LogP	-0.203
Topological Polar Surface Area	363.63 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	18
Rotatable Bonds	21
Exact Mass	861.1571
Monoisotopic Mass	861.1571
Heavy Atoms	55
Complexity	1874.996

Chemical Identifiers

CAS Number	6244-97-9
SMILES	C/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O