Ketcher 02162120252D 1   1.00000     0.00000     0

 16 17  0     1  0            999 V2000
    3.0310    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    3.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    0.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    2.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  2  3  1  0     0  0
  5  1  1  0     0  0
  4  1  2  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
  6 11  1  0     0  0
  9 12  1  0     0  0
  3  6  1  0     0  0
  2 13  1  0     0  0
 11 14  1  0     0  0
 14 13  1  0     0  0
  2 15  1  6     0  0
 10 16  1  0     0  0
M  CHG  2   5  -1  13   1
M  END
> <ID>
CHEBI:167492

> <NAME>
(3S)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

> <STAR>
2

> <SYNONYM>
(3S)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

> <FORMULA>
C10H11NO4

> <MASS>
209.201

> <MONOISOTOPIC_MASS>
209.06881

> <CHARGE>
0

> <SMILES>
C([C@@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O

> <INCHI>
InChI=1S/C10H11NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-2,7,11-13H,3-4H2,(H,14,15)/t7-/m0/s1

> <INCHIKEY>
HFMTZGXVYGDMEC-ZETCQYMHSA-N

> <PUBMED_CITATION>
27065235; 30194285

$$$$