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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:43:28 UTC

Update Date

2021-09-23 20:43:28 UTC

HMDB ID

HMDB0302793

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Planteose

Description

Planteose, also known as 6f-alpha-D-galactosylsucrose, is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Planteose is soluble (in water) and a very weakly acidic compound (based on its pKa). Planteose can be found in a number of food items such as sweet marjoram, sweet basil, sesame, and cocoa bean, which makes planteose a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

 
  Mrv0541 02241220592D          
 
 34 36  0  0  1  0            999 V2000
   11.7910   -7.6404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1287   -7.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479   -8.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223   -8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5782   -7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438   -7.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1632   -8.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6973   -8.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9584   -9.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7560   -6.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822   -8.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1632   -9.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3575   -9.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338   -7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5937   -8.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8822   -9.9216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4479   -9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5937   -9.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2977   -8.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822  -10.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -8.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2977   -9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9296   -8.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6032   -8.8221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8740   -8.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -8.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1841   -7.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -9.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -8.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -7.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
  6  8  1  0  0  0  0
 17 20  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0302793
     RDKit          3D
Planteose
 66 68  0  0  0  0  0  0  0  0999 V2000
   -4.3573   -0.9198    2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    0.0604    2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    0.7178    1.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3977    1.3131    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.5936    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4656    1.2389   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.7151    0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1546    0.7861    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    2.1561    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.5366   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.8196   -0.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8225    1.3348   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.7621   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.8328   -0.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0861   -0.4561    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.0897   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0341   -2.5966   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -3.1549   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -0.6345    0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5423   -1.3206    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.8178    0.3597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8250    0.9804    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    1.4421   -0.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6845    1.3332   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.6390   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9667   -1.3194    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.6382   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2601   -0.8737   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    0.0143   -1.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8198    0.7398   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.0763   -0.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3335   -0.8716   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -0.2461    0.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5411   -0.2895    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.6285    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -0.4181    3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8129    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    1.5183    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -0.3024    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.4561    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    0.1866    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    2.3999    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    1.0051    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.4449   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.1115   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.4037    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -0.8968   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -2.8329    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -2.9898   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -4.1348   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -0.8562   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102   -0.9042    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    1.3679    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    1.9150    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    2.5406   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.3295   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.1503   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -2.0403    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.4025    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -1.7619   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -1.0369   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.7187   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998    1.0983   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903   -0.4614   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -1.2694    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482    0.5563    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  5 39  1  1
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  1
 12 44  1  0
 12 45  1  0
 14 46  1  1
 16 47  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  1
 24 56  1  0
 25 57  1  6
 26 58  1  0
 27 59  1  1
 28 60  1  0
 29 61  1  6
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  1
 34 66  1  0
M  END

 
  Mrv0541 02241220592D          
 
 34 36  0  0  1  0            999 V2000
   11.7910   -7.6404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1287   -7.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479   -8.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223   -8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5782   -7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438   -7.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1632   -8.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6973   -8.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9584   -9.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7560   -6.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822   -8.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1632   -9.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3575   -9.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338   -7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5937   -8.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8822   -9.9216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4479   -9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5937   -9.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2977   -8.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822  -10.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -8.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2977   -9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9296   -8.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6032   -8.8221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8740   -8.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880   -8.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1841   -7.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   -9.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -8.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -7.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
  6  8  1  0  0  0  0
 17 20  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302793

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

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

> <INCHI_KEY>
NIBVDXPSJBYJFT-ZQSKZDJDSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08993307981798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.38

> <JCHEM_LOGP>
-6.299670609333333

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148650317763067

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695263882473528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512644

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.18739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
planteose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302793
     RDKit          3D
Planteose
 66 68  0  0  0  0  0  0  0  0999 V2000
   -4.3573   -0.9198    2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    0.0604    2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    0.7178    1.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3977    1.3131    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.5936    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4656    1.2389   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.7151    0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1546    0.7861    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    2.1561    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.5366   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.8196   -0.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8225    1.3348   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.7621   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.8328   -0.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0861   -0.4561    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.0897   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0341   -2.5966   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -3.1549   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -0.6345    0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5423   -1.3206    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.8178    0.3597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8250    0.9804    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    1.4421   -0.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6845    1.3332   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.6390   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9667   -1.3194    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.6382   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2601   -0.8737   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    0.0143   -1.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8198    0.7398   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.0763   -0.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3335   -0.8716   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -0.2461    0.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5411   -0.2895    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.6285    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -0.4181    3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8129    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    1.5183    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -0.3024    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.4561    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    0.1866    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    2.3999    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    1.0051    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.4449   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.1115   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.4037    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -0.8968   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -2.8329    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -2.9898   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -4.1348   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -0.8562   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102   -0.9042    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    1.3679    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    1.9150    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    2.5406   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.3295   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.1503   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -2.0403    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.4025    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -1.7619   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -1.0369   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.7187   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998    1.0983   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903   -0.4614   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -1.2694    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482    0.5563    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  5 39  1  1
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  1
 12 44  1  0
 12 45  1  0
 14 46  1  1
 16 47  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  1
 24 56  1  0
 25 57  1  6
 26 58  1  0
 27 59  1  1
 28 60  1  0
 29 61  1  6
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  1
 34 66  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      22.010 -14.262   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.774 -13.372   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      23.236 -15.440   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      21.508 -15.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.479 -13.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.495 -14.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.571 -16.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.968 -15.724   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      22.322 -16.906   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      23.811 -12.146   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.421 -13.188   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.913 -15.440   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.571 -17.743   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.334 -16.944   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.863 -13.388   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      27.242 -16.210   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.913 -18.520   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      23.236 -18.520   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.535 -14.158   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.242 -17.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.556 -15.440   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.913 -19.977   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.193 -13.388   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.535 -15.698   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.556 -18.520   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.735 -16.436   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.858 -14.158   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.193 -16.468   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.565 -16.396   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.858 -15.698   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.544 -13.388   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.193 -18.001   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.544 -16.468   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.371 -14.384   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    1   10                                                       
CONECT    6    2   11    8                                                  
CONECT    7    3   12   13                                                  
CONECT    8    4   14    6                                                  
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6   15                                                       
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   11   19                                                       
CONECT   16   12   20   21                                                  
CONECT   17   13   22   20                                                  
CONECT   18   13                                                            
CONECT   19   15   23   24                                                  
CONECT   20   16   25   17                                                  
CONECT   21   16   26                                                       
CONECT   22   17                                                            
CONECT   23   19   27                                                       
CONECT   24   19   28   29                                                  
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   23   30   31                                                  
CONECT   28   24   32   30                                                  
CONECT   29   24                                                            
CONECT   30   27   33   28                                                  
CONECT   31   27   34                                                       
CONECT   32   28                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0302793
HETATM    1  O1  UNL     1      -4.357  -0.920   2.782  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.328   0.060   2.803  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.544   0.718   1.463  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.398   1.313   1.022  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.620   0.594   0.161  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.466   1.239  -0.209  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.289   0.715   0.224  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.155   0.786   1.745  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.225   2.156   2.082  1.00  0.00           O  
HETATM   10  O5  UNL     1      -0.257   1.537  -0.273  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.924   0.820  -0.175  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.822   1.335  -1.271  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.042   0.762  -1.352  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.889   0.833  -0.314  1.00  0.00           C  
HETATM   15  O7  UNL     1       4.086  -0.456   0.189  1.00  0.00           O  
HETATM   16  C9  UNL     1       5.065  -1.090  -0.552  1.00  0.00           C  
HETATM   17  C10 UNL     1       5.034  -2.597  -0.377  1.00  0.00           C  
HETATM   18  O8  UNL     1       3.837  -3.155  -0.762  1.00  0.00           O  
HETATM   19  C11 UNL     1       6.410  -0.635   0.028  1.00  0.00           C  
HETATM   20  O9  UNL     1       6.542  -1.321   1.257  1.00  0.00           O  
HETATM   21  C12 UNL     1       6.266   0.818   0.360  1.00  0.00           C  
HETATM   22  O10 UNL     1       5.825   0.980   1.679  1.00  0.00           O  
HETATM   23  C13 UNL     1       5.230   1.442  -0.556  1.00  0.00           C  
HETATM   24  O11 UNL     1       5.684   1.333  -1.845  1.00  0.00           O  
HETATM   25  C14 UNL     1       0.629  -0.639  -0.273  1.00  0.00           C  
HETATM   26  O12 UNL     1       0.967  -1.319   0.915  1.00  0.00           O  
HETATM   27  C15 UNL     1      -0.912  -0.638  -0.297  1.00  0.00           C  
HETATM   28  O13 UNL     1      -1.260  -0.874  -1.597  1.00  0.00           O  
HETATM   29  C16 UNL     1      -4.279   0.014  -1.045  1.00  0.00           C  
HETATM   30  O14 UNL     1      -3.820   0.740  -2.176  1.00  0.00           O  
HETATM   31  C17 UNL     1      -5.754   0.076  -0.940  1.00  0.00           C  
HETATM   32  O15 UNL     1      -6.334  -0.872  -1.785  1.00  0.00           O  
HETATM   33  C18 UNL     1      -6.150  -0.246   0.479  1.00  0.00           C  
HETATM   34  O16 UNL     1      -7.541  -0.289   0.527  1.00  0.00           O  
HETATM   35  H1  UNL     1      -4.543  -1.629   3.442  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.308  -0.418   3.078  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.147   0.813   3.599  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.291   1.518   1.622  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.270  -0.302   0.765  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.156   0.456   2.076  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.896   0.187   2.266  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.084   2.400   2.473  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.420   1.005   0.796  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.811   2.445  -1.199  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.280   1.111  -2.235  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.403   1.404   0.518  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.006  -0.897  -1.637  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.310  -2.833   0.677  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.879  -2.990  -0.994  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.971  -4.135  -0.822  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.240  -0.856  -0.645  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.210  -0.904   1.839  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.232   1.368   0.288  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.461   1.915   1.800  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.254   2.541  -0.294  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.977   1.329  -2.533  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.049  -1.150  -1.142  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.599  -2.040   0.766  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.336  -1.403   0.352  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.633  -1.762  -1.786  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.972  -1.037  -1.240  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.505   0.719  -2.899  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.100   1.098  -1.229  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.690  -0.461  -2.621  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.785  -1.269   0.698  1.00  0.00           H  
HETATM   66  H32 UNL     1      -7.948   0.556   0.822  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3   36   37
CONECT    3    4   33   38
CONECT    4    5
CONECT    5    6   29   39
CONECT    6    7
CONECT    7    8   10   27
CONECT    8    9   40   41
CONECT    9   42
CONECT   10   11
CONECT   11   12   25   43
CONECT   12   13   44   45
CONECT   13   14
CONECT   14   15   23   46
CONECT   15   16
CONECT   16   17   19   47
CONECT   17   18   48   49
CONECT   18   50
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   55
CONECT   24   56
CONECT   25   26   27   57
CONECT   26   58
CONECT   27   28   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   65
CONECT   34   66
END

HMDB0302793
     RDKit          3D
Planteose
 66 68  0  0  0  0  0  0  0  0999 V2000
   -4.3573   -0.9198    2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    0.0604    2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    0.7178    1.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3977    1.3131    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.5936    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4656    1.2389   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.7151    0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1546    0.7861    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    2.1561    2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.5366   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.8196   -0.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8225    1.3348   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.7621   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.8328   -0.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0861   -0.4561    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.0897   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0341   -2.5966   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -3.1549   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -0.6345    0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5423   -1.3206    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.8178    0.3597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8250    0.9804    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    1.4421   -0.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6845    1.3332   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.6390   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9667   -1.3194    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.6382   -0.2972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2601   -0.8737   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    0.0143   -1.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8198    0.7398   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.0763   -0.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3335   -0.8716   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -0.2461    0.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5411   -0.2895    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.6285    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -0.4181    3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8129    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    1.5183    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -0.3024    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.4561    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    0.1866    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    2.3999    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    1.0051    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.4449   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.1115   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.4037    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -0.8968   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -2.8329    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -2.9898   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -4.1348   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -0.8562   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102   -0.9042    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    1.3679    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    1.9150    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    2.5406   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.3295   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.1503   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -2.0403    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -1.4025    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -1.7619   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -1.0369   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.7187   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998    1.0983   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903   -0.4614   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -1.2694    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482    0.5563    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  5 39  1  1
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  1
 12 44  1  0
 12 45  1  0
 14 46  1  1
 16 47  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  1
 24 56  1  0
 25 57  1  6
 26 58  1  0
 27 59  1  1
 28 60  1  0
 29 61  1  6
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  1
 34 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6F-alpha-D-Galactosylsucrose	ChEBI
6(F)-alpha-D-Galactosylsucrose	ChEBI
6F-a-D-Galactosylsucrose	Generator
6F-Α-D-galactosylsucrose	Generator
6(F)-a-D-Galactosylsucrose	Generator
6(F)-Α-D-galactosylsucrose	Generator

Chemical Formula

C₁₈H₃₂O₁₆

Average Molecular Weight

504.4371

Monoisotopic Molecular Weight

504.169034976

IUPAC Name

(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

planteose

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

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

InChI Key

NIBVDXPSJBYJFT-ZQSKZDJDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trisaccharide (CHEBI:17332 )

Ontology

Not Available

Sesame (FooDB: FOOD00170)

Herb

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.4	ALOGPS
logP	-6.3	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.19 m³·mol⁻¹	ChemAxon
Polarizability	46.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	210.832	32859911
AllCCS	[M+H-H2O]+	209.185	32859911
AllCCS	[M+Na]+	212.752	32859911
AllCCS	[M+NH4]+	212.328	32859911
AllCCS	[M-H]-	206.496	32859911
AllCCS	[M+Na-2H]-	206.512	32859911
AllCCS	[M+HCOO]-	206.691	32859911
DeepCCS	[M+H]+	201.157	30932474
DeepCCS	[M-H]-	199.296	30932474
DeepCCS	[M-2H]-	233.151	30932474
DeepCCS	[M+Na]+	206.965	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 10V, Positive-QTOF	splash10-004l-0119000000-dc764fd7327aa5e9a49d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 20V, Positive-QTOF	splash10-004i-0908000000-97baa70858989f88324e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 40V, Positive-QTOF	splash10-004i-1894000000-04d5b25dbb46acffc459	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 10V, Negative-QTOF	splash10-0fk9-1369110000-320228d69f655134689f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 20V, Negative-QTOF	splash10-024l-0529100000-2127da7929c640b2bcdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 40V, Negative-QTOF	splash10-0c2c-4985000000-4dfe8edd1ae81f018a01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 10V, Positive-QTOF	splash10-0a4i-0009480000-df1faf9317bff6880653	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 20V, Positive-QTOF	splash10-054k-2915110000-72e682e37379bc77b10a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 40V, Positive-QTOF	splash10-01yp-9821100000-4a6d952b6bd8ec232c95	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 10V, Negative-QTOF	splash10-0udi-0008290000-95230f4eac656c503be0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 20V, Negative-QTOF	splash10-0ukc-4359530000-187672e03813c73a23e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Planteose 40V, Negative-QTOF	splash10-004i-9611000000-30e02a15e23437a221db	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17332

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Planteose (HMDB0302793)

MOL for HMDB0302793 (Planteose)

3D MOL for HMDB0302793 (Planteose)

3D SDF for HMDB0302793 (Planteose)

3D-SDF for HMDB0302793 (Planteose)

PDB for HMDB0302793 (Planteose)

3D PDB for HMDB0302793 (Planteose)

SMILES for HMDB0302793 (Planteose)

INCHI for HMDB0302793 (Planteose)

Structure for HMDB0302793 (Planteose)

3D Structure for HMDB0302793 (Planteose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra