5-hydroxyferuloyl-coenzyme A

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enethioate

Also Known As: 5-Hydroxyferuloyl coa|5-Hydroxyferuloyl-coenzyme A|5-Hydroxyferuloyl CoA; (Acyl-CoA); [M+H]+;|S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enethioate|Coenzyme A, S-(3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoate)|Coenzyme A, S-03-((3,4-dihydroxy-5-methoxyphenyl)-2-propenoate)

Molecular Formula	C31H44N7O20P3S
Molecular Weight	959.1575 g/mol
LogP	-0.2021
Topological Polar Surface Area	413.32 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	21
Rotatable Bonds	22
Exact Mass	959.1575
Monoisotopic Mass	959.1575
Heavy Atoms	62
Complexity	2277.3638

Chemical Identifiers

CAS Number	59862-14-5
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)O)O