91493
  -OEChem-02210611442D

 30 29  0     1  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -1.1530    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  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  6  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  6  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  6  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
91493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI8YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAACAIAACgFAgACAACgBADAACQAEAIAACCCAAAAABAAQAAEAEAAAAAABYFAEAAAAEAIARsygEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1/f/h11,13-14H

> <PUBCHEM_CACTVS_XLOGP>
-4.035

> <PUBCHEM_OPENEYE_MF>
C6H13O10P

> <PUBCHEM_OPENEYE_MW>
276.135

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

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

> <PUBCHEM_CACTVS_TPSA>
184.98

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3638

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00345

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.43
Is a reactant or product of enzyme EC 1.1.1.44
Is a reactant or product of enzyme EC 2.7.1.12
Is a reactant or product of enzyme EC 3.1.1.31
Is a reactant or product of enzyme EC 4.2.1.12

> <PUBCHEM_SUBSTANCE_SYNONYM>
6-Phospho-D-gluconate
C00345

> <PUBCHEM_XREF_EXT_ID>
C00345

> <PUBCHEM_GENBANK_PROTEIN_ID>
999515
999517
999519
999523
999886
3891386
3891387
21465883
21465884
21465885
21465886
21465887
21465888
21465889
21465890
21465891
21465892
21465893
21465894
37927458
52696138

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00345

> <PUBCHEM_CID_ASSOCIATIONS>
91493  1

> <PUBCHEM_BONDANNOTATIONS>
2  9  6
3  10  6
4  11  6
5  12  5

$$$$