Marvin  11280723192D          

 16 16  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  1  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:16938

> <NAME>
6-O-phosphono-D-glucono-1,5-lactone

> <DEFINITION>
An aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20989; CHEBI:4160; CHEBI:12958; CHEBI:12233

> <SYNONYM>
D-Glucono-1,5-lactone 6-phosphate; D-gluconic acid, delta-lactone, 6-(dihydrogen phosphate); [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl dihydrogen phosphate; 6-phosphonoglucono-delta-lactone; 6-Phospho-D-glucono-1,5-lactone

> <IUPAC_NAME>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate

> <FORMULA>
C6H11O9P

> <MASS>
258.11990

> <MONOISOTOPIC_MASS>
258.01407

> <CHARGE>
0

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O

> <INCHI>
InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1

> <INCHIKEY>
IJOJIVNDFQSGAB-SQOUGZDYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7176900

> <CAS_REGISTRY_NUMBER>
2641-81-8

> <CHEMIDPLUS>
2641-81-8

> <KEGG_COMPOUND_ACCESSION>
C01236

$$$$