ChEBI


 14 13  0  0  1  0  0  0  0  0  2 V2000
   11.6783  -15.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8301  -16.3446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9819  -17.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651  -17.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8301  -18.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1601  -18.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8251  -19.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8251  -17.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951  -15.1927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1651  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351  -18.4700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8351  -21.1300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8351  -19.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5051  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  1  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 14 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  4   7  -1   9  -1  11  -1  12  -1
M  END
> <ID>
CHEBI:15597

> <NAME>
(2R)-2-O-phosphonato-3-sulfonatolactate(4-)

> <DEFINITION>
A quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11648

> <SYNONYM>
(2R)-O-phospho-3-sulfolactate; (2R)-2-O-phosphonato-3-sulfonatolactate

> <IUPAC_NAME>
(2R)-2-(phosphonatooxy)-3-sulfonatopropanoate

> <FORMULA>
C3H3O9PS

> <MASS>
246.09028

> <MONOISOTOPIC_MASS>
245.92573

> <CHARGE>
-4

> <SMILES>
[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O

> <INCHI>
InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1

> <INCHIKEY>
CABHHUMGNFUZCZ-REOHCLBHSA-J

$$$$