604
  -OEChem-02210611032D

 25 24  0     1  0  0  0  0  0999 V2000
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   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
    6.8671   -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
    5.1350   -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
    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
    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
    6.1742   -0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0600    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
    6.5380    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
    3.7321    1.5600    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
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAACAACQAAAIAAACCAAAAABAAQAAEAEAAAAAABYFAEAAAAEAIARsygEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/f/h12H

> <PUBCHEM_CACTVS_XLOGP>
-3.304

> <PUBCHEM_OPENEYE_MF>
C6H12O7

> <PUBCHEM_OPENEYE_MW>
196.155

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(C(C(=O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
138.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3556

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00257

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.69
Is a reactant or product of enzyme EC 1.1.1.215
Is a reactant or product of enzyme EC 1.1.99.3
Is a reactant or product of enzyme EC 2.7.1.12
Is a reactant or product of enzyme EC 3.1.1.17
Is a reactant or product of enzyme EC 4.2.1.39

> <PUBCHEM_SUBSTANCE_SYNONYM>
526-95-4
C00257
D-Gluconate
D-Gluconic acid
D-gluco-Hexonic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
526-95-4

> <PUBCHEM_XREF_EXT_ID>
C00257

> <PUBCHEM_GENBANK_PROTEIN_ID>
21465883
21465884
21465885
21465886
21465887
21465888
21465889
21465890
21465891
21465892
21465893
21465894
52696153
52696154

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00257

> <PUBCHEM_CID_ASSOCIATIONS>
604  1

> <PUBCHEM_BONDANNOTATIONS>
2  8  3
3  9  3
4  10  3
5  11  3

$$$$