Marvin  12040717282D          

 15 14  0  0  1  0            999 V2000
   -2.1434   -0.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  1  0  0  0
  2  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  6  0  0  0
  7  3  1  0  0  0  0
  7 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:28096

> <NAME>
S-methyl-5-thio-D-ribulose 1-phosphate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20615; CHEBI:44141; CHEBI:2100; CHEBI:12768

> <SYNONYM>
5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE; 5-S-methyl-1-O-phosphono-5-thio-D-ribulose

> <IUPAC_NAME>
5-S-methyl-5-thio-D-ribulose 1-(dihydrogen phosphate); 5-S-methyl-5-thio-D-erythro-pent-2-ulose 1-(dihydrogen phosphate)

> <FORMULA>
C6H13O7PS

> <MASS>
260.20298

> <MONOISOTOPIC_MASS>
260.01196

> <CHARGE>
0

> <SMILES>
CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O

> <INCHI>
InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1

> <INCHIKEY>
CNSJRYUMVMWNMC-RITPCOANSA-N

> <KEGG_COMPOUND_ACCESSION>
C04582

> <PDBECHEM_ACCESSION>
MRU

$$$$