Marvin  08031016552D          

 23 23  0  0  1  0            999 V2000
   12.5814   -6.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2960   -6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0104   -6.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2960   -7.3230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0104   -7.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5814   -7.7355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5814   -8.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669   -7.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1525   -7.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669   -5.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669   -6.4980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4380   -6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7234   -6.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090   -7.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090   -6.4980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525   -6.0855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1525   -5.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904   -6.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -5.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7248   -7.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7248   -6.4980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4434   -6.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5090   -5.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  7  1  1  0  0  0
  8  9  1  6  0  0  0
 11 10  1  6  0  0  0
 11 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  3 21  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:4188

> <NAME>
D-glycero-D-manno-heptose 1,7-bisphosphate

> <DEFINITION>
D-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups.

> <STAR>
3

> <IUPAC_NAME>
(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-D-lyxopyranose

> <FORMULA>
C7H16O13P2

> <MASS>
370.14170

> <MONOISOTOPIC_MASS>
370.00661

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7?/m1/s1

> <INCHIKEY>
LMTGTTLGDUACSJ-NNPWBXLPSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
11757576

> <KEGG_COMPOUND_ACCESSION>
C11472

> <KNAPSACK_ACCESSION>
C00019572

$$$$