(Q27139490)

beta-hydroxyphenylpropanoyl-CoA (English)

7 October 2016

chemical formula

C₃₀H₄₄N₇O₁₈P₃S

1 reference

beta-hydroxyphenylpropanoyl-CoA (English)

7 October 2016

canonical SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC=CC=C4)O)O

1 reference

beta-hydroxyphenylpropanoyl-CoA (English)

7 October 2016

isomeric SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC=CC=C4)O)O

1 reference

beta-hydroxyphenylpropanoyl-CoA (English)

InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)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/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18?,19-,23-,24-,25+,29-/m1/s1

7 October 2016

Identifiers

InChI

1 reference

beta-hydroxyphenylpropanoyl-CoA (English)

AAZZVFONLHYNDZ-NVQRUNIKSA-N

7 October 2016

InChIKey

2 references

beta-hydroxyphenylpropanoyl-CoA (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-hydroxyphenylpropionyl-CoA (English)

7 October 2016

1 reference

beta-hydroxyphenylpropanoyl-CoA (English)

7 October 2016

ChEBI ID

71290

mapping relation type

1 reference