439242
  -OEChem-02210611502D

 66 68  0     1  0  0  0  0  0999 V2000
   10.3312    0.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6402    1.6816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2822    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0221    1.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8312    2.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5912    1.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254    1.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0711    1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -2.2694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    2.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0786    1.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911   -0.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708    0.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837    1.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    2.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201    2.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6150    0.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    1.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848    1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    3.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 35  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  6  0  0  0
  7 39  1  0  0  0  0
  8 14  1  1  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  6  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 24 22  1  1  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 26 57  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  6  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  6  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 33  1  6  0  0  0
 30 61  1  0  0  0  0
 31 34  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA+ePAAAAAAAAAAAAAAAAAAIAEASCQAAAAAAAAAAAAAGgAAAAAIAACwFAgACAADgAAGAAAAAAAAAAAAAAAAAAAAAAAAEBEAAAAAAAIFAEAiAAcAAAxgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_NIST_INCHI>
InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-7.599

> <PUBCHEM_OPENEYE_MF>
C18H32O16

> <PUBCHEM_OPENEYE_MW>
504.437

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
268.68

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
3775

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00492

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.4.1.67
Is a reactant or product of enzyme EC 2.4.1.82
Is a reactant or product of enzyme EC 2.4.1.166
Is a reactant or product of enzyme EC 3.2.1.22
Is a reactant or product of enzyme EC 3.2.1.26

> <PUBCHEM_SUBSTANCE_SYNONYM>
512-69-6
6G-alpha-D-galactosylsucrose
C00492
Gossypose
Melitose
Melitriose
Raffinose

> <PUBCHEM_GENERIC_REGISTRY_NAME>
512-69-6

> <PUBCHEM_XREF_EXT_ID>
C00492

> <PUBCHEM_GENBANK_PROTEIN_ID>
33358179
47168708
47168709
47168710
47168711
47169389
47169390
47169391
47169392
47169393
47169394
52695597
56553811
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+C00492

> <PUBCHEM_CID_ASSOCIATIONS>
439242  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  6
1  5  5
12  17  6
15  19  5
16  21  5
20  23  6
24  22  5
26  29  5
27  31  6
28  32  6
30  33  6
4  9  6
6  38  5
7  13  6
8  14  5

$$$$