10264
  -OEChem-02210614362D

 21 20  0     1  0  0  0  0  0999 V2000
    5.1350   -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
    4.2690    0.2500    0.0000 C   0  0  3  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
    6.8671   -0.2500    0.0000 C   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
    3.4030   -0.2500    0.0000 C   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
    7.7331    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
    2.5369    0.2500    0.0000 O   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
    4.8059    0.5600    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
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    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
    8.2700   -0.0600    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  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAACAACQAAAIAAACCAAAAABAAQAAEAEAAAAAABYFAEAAAAEAIAAkygAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetrahydroxypentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetrahydroxypentanoic acid

> <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetrahydroxypentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5-tetrahydroxypentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetrahydroxypentanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
-2.58

> <PUBCHEM_OPENEYE_MF>
C5H10O6

> <PUBCHEM_OPENEYE_MW>
166.129

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

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

> <PUBCHEM_CACTVS_TPSA>
118.22

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3785

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00502

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 3.1.1.68
Is a reactant or product of enzyme EC 4.2.1.82

> <PUBCHEM_SUBSTANCE_SYNONYM>
526-91-0
C00502
D-Xylonate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
526-91-0

> <PUBCHEM_XREF_EXT_ID>
C00502

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00502

> <PUBCHEM_CID_ASSOCIATIONS>
10264  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  3
2  6  3
3  8  3

$$$$