3-ADP-glyceric acid (Q27101953)

adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate] (English)

5 October 2016

chemical formula

C₁₃H₁₉N₅O₁₃P₂

1 reference

adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate] (English)

5 October 2016

canonical SMILES

C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O

1 reference

adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate] (English)

5 October 2016

isomeric SMILES

C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O

1 reference

adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate] (English)

InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1

5 October 2016

Identifiers

InChI

1 reference

adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate] (English)

APVQTUURIRQYIT-NRJACJQQSA-N

5 October 2016

InChIKey

2 references

adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate] (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

5'-O-[{[(2-Carboxy-2-hydroxyethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine (English)

5 October 2016

2 references

adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate] (English)

matched by identifier from

5 October 2016

InChIKey

APVQTUURIRQYIT-NRJACJQQSA-N

ChEBI ID

16515

mapping relation type

3 references

3-ADP-glyceric acid (English)