65533
  -OEChem-02210611082D

 29 29  0     1  0  0  0  0  0999 V2000
    5.1350   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  6  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  4 20  1  0  0  0  0
  5  6  1  1  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
65533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI8YMAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAGgAAACAIAACwFAgACAADgBAHAAAAAEAAAACAAAAAAAAAAAAAEBEAAAAAAAIFAEACAAcAAAxgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1/f/h11-12H

> <PUBCHEM_CACTVS_XLOGP>
-3.643

> <PUBCHEM_OPENEYE_MF>
C6H13O9P

> <PUBCHEM_OPENEYE_MW>
260.136

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
156.91

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
13622

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C11450

> <PUBCHEM_SUBSTANCE_SYNONYM>
C11450
alpha-D-Glucose-1-phosphate

> <PUBCHEM_XREF_EXT_ID>
C11450

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C11450

> <PUBCHEM_CID_ASSOCIATIONS>
65533  1

> <PUBCHEM_BONDANNOTATIONS>
1  7  6
2  8  6
3  9  5
4  10  6
5  6  5

$$$$