(Q27124455)

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'- (English)

retrieved

6 October 2016

chemical formula

C₃₀H₃₈N₇O₁₈P₃S⁴⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1(C(C(C(N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP([O-])(O)=O)[H])[H])C(C(=NCCC(=NCCSC(C=CC4=CC=C(C=C4)[O-])=O)[O-])[O-])(O)[H]

1 reference

language of work or name

English

title

4-coumaroyl-CoA(4-) (English)

retrieved

6 October 2016

isomeric SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@@]1([C@]([C@]([C@](N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP([O-])(O)=O)[H])[H])[C@](C(=NCCC(=NCCSC(C=CC4=CC=C(C=C4)[O-])=O)[O-])[O-])(O)[H]

1 reference

language of work or name

English

title

4-coumaroyl-CoA(4-) (English)

retrieved

6 October 2016

Identifiers

InChI

InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1

1 reference

language of work or name

English

title

4-coumaroyl-CoA(4-) (English)

retrieved

6 October 2016

InChIKey

DMZOKBALNZWDKI-FUEUKBNZSA-J

2 references

language of work or name

English

title

4-coumaroyl-CoA(4-) (English)

retrieved

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

language of work or name

English

title

Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'- (English)

6 October 2016

1 reference

26 December 2021