ChEBI


 15 15  0  0  0  0  0  0  0  0  1 V2000
    6.5130   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130   -2.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -4.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -6.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356   -6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2085   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2352   -6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850   -6.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854   -8.2556    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850   -4.2715    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <ID>
CHEBI:16122

> <NAME>
3-(4-hydroxy-3,5-diiodophenyl)lactic acid

> <DEFINITION>
A 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11722; CHEBI:1426; CHEBI:19927

> <SYNONYM>
3-(3,5-diiodo-4-hydroxyphenyl)lactic acid; 3-(3,5-Diiodo-4-hydroxyphenyl)lactate

> <IUPAC_NAME>
2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

> <FORMULA>
C9H8I2O4

> <MASS>
433.96636

> <MONOISOTOPIC_MASS>
433.85120

> <CHARGE>
0

> <SMILES>
OC(Cc1cc(I)c(O)c(I)c1)C(O)=O

> <INCHI>
InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)

> <INCHIKEY>
ZPJHINFPRQWKIH-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
3209481

> <KEGG_COMPOUND_ACCESSION>
C04367

$$$$