439531
  -OEChem-02210611552D

 87 90  0     1  0  0  0  0  0999 V2000
   13.7953    1.8856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953    0.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953    1.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1043    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7463    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.3856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4862    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2953    3.4244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0553    3.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4895    2.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5352    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    4.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632   -1.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3273    4.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632   -2.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.8856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2013    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4552    1.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2349    1.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0478    2.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8477    3.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1842    3.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0791    2.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156    3.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4489    2.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8322    4.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376    4.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -4.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7344    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 46  1  0  0  0  0
  5 10  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 49  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  6  0  0  0
  7 50  1  0  0  0  0
  8 14  1  1  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  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 54  1  0  0  0  0
 13 18  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 58  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 22  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 23  1  6  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 24 22  1  1  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 67  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
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 27 30  1  6  0  0  0
 27 31  1  0  0  0  0
 27 69  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  6  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 33  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 34  1  6  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 35 33  1  1  0  0  0
 34 76  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 77  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
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 38 41  1  0  0  0  0
 38 42  1  6  0  0  0
 38 79  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  6  0  0  0
 39 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 44  1  6  0  0  0
 41 82  1  0  0  0  0
 42 45  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA+ePAAAAAAAAAAAAAAAAAAIAEASCQAAAAAAJAAAAAAGgAAAAAIAACwFAgACAADgAAGAAAAAAAAAAAAAAAAAAAAAAAAEBEAAAAAAAIFAEAiAAcAAAxgwAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_NIST_INCHI>
InChI=1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-10.008

> <PUBCHEM_OPENEYE_MF>
C24H42O21

> <PUBCHEM_OPENEYE_MW>
666.578

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
347.83

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <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>
4765

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01613

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.4.1.67
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>
10094-58-3
470-55-3
C01613
Stachyose

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10094-58-3
470-55-3

> <PUBCHEM_XREF_EXT_ID>
C01613

> <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+C01613

> <PUBCHEM_CID_ASSOCIATIONS>
439531  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  30  6
28  32  6
31  34  6
35  33  5
37  40  5
38  42  6
39  43  6
4  9  6
41  44  6
6  49  5
7  13  6
8  14  5

$$$$