18950
  -OEChem-02210611362D

 24 24  0     1  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  6  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 17  1  0  0  0  0
  6  7  1  6  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  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
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
18950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAGgAAAAAIAACwFAgACAADgAAGAAAAAAAAAAAAAAAAAAAAAAAAEBEAAAAAAAIFAEACAAcAAAxgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_NAME>
(3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-2.912

> <PUBCHEM_OPENEYE_MF>
C6H12O6

> <PUBCHEM_OPENEYE_MW>
180.156

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
110.38

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3459

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00159

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.3.40
Is a reactant or product of enzyme EC 2.7.1.1
Is a reactant or product of enzyme EC 2.7.1.7
Is a reactant or product of enzyme EC 2.7.1.69
Is a reactant or product of enzyme EC 3.1.4.49
Is a reactant or product of enzyme EC 3.2.1.22
Is a reactant or product of enzyme EC 3.2.1.77
Is a reactant or product of enzyme EC 3.2.1.78
Is a reactant or product of enzyme EC 3.2.1.113
Is a reactant or product of enzyme EC 3.2.1.114
Is a reactant or product of enzyme EC 3.2.1.137
Is a reactant or product of enzyme EC 5.3.1.7

> <PUBCHEM_SUBSTANCE_SYNONYM>
31103-86-3
3458-28-4
C00159
Carubinose
D-Mannose
Mannose
Seminose

> <PUBCHEM_GENERIC_REGISTRY_NAME>
31103-86-3
3458-28-4

> <PUBCHEM_XREF_EXT_ID>
C00159

> <PUBCHEM_GENBANK_PROTEIN_ID>
229993
230790
442961
1827648
1827887
2392298
2554671
2780991
2780992
2914299
2914300
2914331
3212513
3212514
3212515
3318962
3319075
3319076
3402187
3402188
3659927
3659928
3659929
3659930
3660335
3891376
5107491
5542103
5542104
5821872
5822486
6573639
6573640
7245352
7245424
10835913
11513745
11513746
11514387
11514389
11514391
11514393
11514395
13096544
14278239
14488787
14719685
16975188
16975189
16975190
16975191
18158757
18655718
18655719
18655827
18655949
20151019
20151020
20151021
20151022
24158619
24158621
30749733
30749734
30749735
30749736
31615741
31615742
33356926
33358179
33358188
33358189
33358190
34810489
34811691
34811692
37928076
37928081
37928083
39654839
40889325
47168708
47168709
47168710
47168711
47169424
47169425
48425078
50513290
50513291
52695597
56553628
56553629
56553811
60593534
60593535
60593536
60593537
60593538
60593883
60593884
60593885
61680321
66360069
66360303
66360304
66360305
66360306
71041840
73536017

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00159

> <PUBCHEM_CID_ASSOCIATIONS>
18950  1

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

$$$$