82400
  -OEChem-02210611072D

 34 34  0     1  0  0  0  0  0999 V2000
    6.3301   -0.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7035    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2035    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    3.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    0.6666    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 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  4 24  1  0  0  0  0
  5  6  1  1  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
82400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQM8YMAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAGgAAACAIAACwFAgACAADgBAHAAAAAEAAAACAAAAAAAAAAAAAEBEAAAAAAAIFAEACAAcAAAxgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H

> <PUBCHEM_CACTVS_XLOGP>
-4.374

> <PUBCHEM_OPENEYE_MF>
C6H14O12P2

> <PUBCHEM_OPENEYE_MW>
340.116

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

> <PUBCHEM_CACTVS_TPSA>
203.44

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
659324

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
010139181

> <PUBCHEM_SUBSTANCE_SYNONYM>
10139-18-1
28472-37-9
29315-85-3
EINECS 233-395-5
Glucose-1,6-bisphosphate
alpha-D-Glucopyranose, 1,6-bis(dihydrogen phosphate)
alpha-D-Glucose 1,6-bis(dihydrogen phosphate)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10139-18-1
28472-37-9
29315-85-3

> <PUBCHEM_XREF_EXT_ID>
010139181

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=010139181

> <PUBCHEM_CID_ASSOCIATIONS>
82400  1

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

$$$$