439304
  -OEChem-02210611542D

 24 24  0     1  0  0  0  0  0999 V2000
    4.2690    0.9535    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.4535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -1.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    2.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.3565    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAAGAAAAAAAAAAAAAAAAAAAAAAAAEBEAAAAAAAIFAEACAAcAAAxgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5R)-2-methyloltetrahydropyran-2,3,4,5-tetrol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6u/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-2.781

> <PUBCHEM_OPENEYE_MF>
C6H12O6

> <PUBCHEM_OPENEYE_MW>
180.156

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)(CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
110.38

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4026

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00764

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.15

> <PUBCHEM_SUBSTANCE_SYNONYM>
3615-56-3
C00764
D-Sorbose
D-xylo-Hexulose

> <PUBCHEM_GENERIC_REGISTRY_NAME>
3615-56-3

> <PUBCHEM_XREF_EXT_ID>
C00764

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00764

> <PUBCHEM_CID_ASSOCIATIONS>
439304  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  3
10  12  5
2  7  5
6  11  6

$$$$