440936
  -OEChem-01170811412D

 35 36  0     1  0  0  0  0  0999 V2000
    4.2690   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  2 27  1  0  0  0  0
  9  3  1  6  0  0  0
  3 28  1  0  0  0  0
 12  4  1  1  0  0  0
  4 14  1  0  0  0  0
 10  5  1  6  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  1  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
440936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAACBSwkAMwDoAABgCAACBCAAACCAAgIAAIiAAGCIgdNiKGMRqieCClwBEPuAfAYAwAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_NIST_INCHI>
InChI=1/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-0.5

> <PUBCHEM_EXACT_MASS>
272.089603

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25124

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.089603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
8437

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C06186

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.4.1.218
Is a reactant or product of enzyme EC 2.7.1.69

> <PUBCHEM_SUBSTANCE_SYNONYM>
497-76-7
Arbutin
C06186
Hydroquinone-O-beta-D-glucopyranoside
Ursin
Uvasol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
497-76-7

> <PUBCHEM_XREF_EXT_ID>
C06186

> <PUBCHEM_GENBANK_PROTEIN_ID>
442961
1827648
1827887
2392298
2554671
2780991
2780992
2914299
2914300
2914331
3212513
3212514
3212515
3318962
3402187
3402188
3659927
3659928
3659929
3659930
3660335
11513745
11513746
14488787
30749733
30749734
30749735
30749736
31615741
31615742
33358188
33358189
33358190
34810489
60593883
60593884
60593885
66360303
66360304
66360305
66360306
75765262
78101182
90109348
90109349

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C06186

> <PUBCHEM_CID_ASSOCIATIONS>
440936  1

> <PUBCHEM_BONDANNOTATIONS>
11  13  5
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  2  5
9  3  6
12  4  5
10  5  6

$$$$