Marvin  02181310132D          

 23 23  0  0  1  0            999 V2000
   11.2036  -11.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397  -11.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000  -11.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -9.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974  -11.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449  -11.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602   -9.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -9.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552   -9.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2029   -9.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3348  -11.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022  -13.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -9.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973  -13.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938  -11.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9250  -11.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215   -9.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0889  -11.2932    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2201  -11.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987  -11.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6299  -11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4437  -12.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8 10  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 21 14  1  6  0  0  0
 22 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <ID>
CHEBI:29112

> <NAME>
1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate

> <DEFINITION>
A deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:565; CHEBI:18959; CHEBI:11186; CHEBI:566; CHEBI:28625

> <SYNONYM>
1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribulose; 1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate

> <IUPAC_NAME>
1-(2-carboxyphenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-(dihydrogen phosphate)

> <FORMULA>
C12H16NO9P

> <MASS>
349.23050

> <MONOISOTOPIC_MASS>
349.05627

> <CHARGE>
0

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O

> <INCHI>
InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1

> <INCHIKEY>
QKMBYNRMPRKVTO-MNOVXSKESA-N

> <CAS_REGISTRY_NUMBER>
5962-18-5

> <CHEMIDPLUS>
5962-18-5

> <KEGG_COMPOUND_ACCESSION>
C10528

> <KNAPSACK_ACCESSION>
C00007450

$$$$