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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:12:58 UTC

Update Date

2021-09-24 03:12:58 UTC

HMDB ID

HMDB0303607

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-(2G-glucosylgentiobioside)

Description

Kaempferol 3-(2g-glucosylgentiobioside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-(2g-glucosylgentiobioside) is soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2g-glucosylgentiobioside) can be found in soy bean, which makes kaempferol 3-(2g-glucosylgentiobioside) a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241219402D          

 54 59  0  0  0  0            999 V2000
   -3.9291   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7869   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 45  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 45  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 48 49  2  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0303607
     RDKit          3D
Kaempferol 3-(2G-glucosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.1485   -3.6506    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -3.3615   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -2.4096    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.7517    1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.7981    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.3950    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.0730    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.8133   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -0.2364    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9847   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.2854   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.5774   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    1.3715   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    2.0708   -2.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -0.1245    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -0.2737   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7835   -1.5203    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -2.4395   -0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -1.5135    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -0.7983    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.2779    2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.7976    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    0.7268    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    2.0450    3.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.4738    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    1.5052    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    2.2264    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    2.1096    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.8141   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    3.5667   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    4.2468   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    3.6630   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    4.5368   -1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    4.4798    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    5.5588    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    3.6633    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    4.2265    2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.1073   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -1.1360    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.5752    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2985    0.7292    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814    1.6519    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745    0.1702   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -0.7413   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -2.7912   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -3.6925   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -4.3650   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8415   -0.4807    3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0643   -5.9988   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 27 75  1  0
 29 76  1  0
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 31 79  1  0
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 40 86  1  0
 41 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
 48 91  1  0
 50 92  1  0
 51 93  1  0
 53 94  1  0
M  END

  Mrv0541 02241219402D          

 54 59  0  0  0  0            999 V2000
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    3.9292   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5005    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3570    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3570   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 45  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 45  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 48 49  2  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303607

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-9-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(8-35)51-32)33(52-17)53-29-22(42)18-13(38)5-12(37)6-14(18)49-28(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2

> <INCHI_KEY>
TUHDCQMVEFSHOS-UHFFFAOYSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
73.43385721289647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-3.382941265666666

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440141180626727

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433888432468616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
172.1212

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303607
     RDKit          3D
Kaempferol 3-(2G-glucosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.1485   -3.6506    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -3.3615   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -2.4096    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.7517    1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.7981    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.3950    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.0730    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.8133   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -0.2364    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9847   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.2854   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.5774   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    1.3715   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    2.0708   -2.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -0.1245    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -0.2737   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7835   -1.5203    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -2.4395   -0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -1.5135    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -0.7983    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.2779    2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.7976    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    0.7268    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    2.0450    3.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.4738    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    1.5052    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    2.2264    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    2.1096    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.8141   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    3.5667   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    4.2468   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    3.6630   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    4.5368   -1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    4.4798    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    5.5588    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    3.6633    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    4.2265    2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.1073   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -1.1360    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.5752    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    0.3457    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    0.7292    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814    1.6519    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745    0.1702   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -0.7413   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -2.7912   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -3.6925   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -4.3650   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -5.3190   -3.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -5.9744   -4.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -5.6455   -3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -4.9924   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -5.2989   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -4.0201   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -1.3825    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    1.0531    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.6523   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.8446    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.8823   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    1.2945   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    2.0535   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    0.6661   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    1.5207   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.4430    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9825   -0.8736   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -1.8233    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -3.3485   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -2.5658    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    0.0299    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.1164    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -0.4807    3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.0780    3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.6421    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    0.4088    3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.7851    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    2.0521   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732    4.2747   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    2.9038   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    3.7600   -3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    3.0436   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    5.4755   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    4.9059    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    6.1623    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    3.7184    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    3.6779    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -0.8341    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.7804    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    1.3908    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    0.4571   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -1.1431   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -4.0989   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -6.6703   -5.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -6.3924   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -5.9988   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
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  7 21  1  0
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  3 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
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 42 43  1  0
 42 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  1  0
 47 48  2  0
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 54  2  1  0
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 45 39  1  0
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 53 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -7.334  -5.775   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.002  -5.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.002  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.668  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.333  -3.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -2.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.001  -1.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.668  -5.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.333  -5.005   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.001  -5.775   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.666  -5.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.666  -3.465   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.666  -2.695   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.666  -1.155   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.666  -0.385   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.666   1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.001   3.465   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.333   4.235   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.668   3.465   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.002   4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.334   3.465   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.669   4.235   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.668  -1.155   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.001   6.545   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.333   5.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.668   6.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.002   5.775   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.334   6.545   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.668   8.085   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.002  -2.695   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.669  -1.155   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.335   4.235   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.002   3.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.002   1.925   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.668   1.155   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.336  -1.155   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.666   3.465   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.335   1.155   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.669   1.925   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.336   1.925   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.001  -8.085   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.666  -7.315   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.666  -5.775   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.001  -5.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.336  -5.775   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.336  -7.315   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.668  -8.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    4                                                            
CONECT   25   26                                                            
CONECT   26   19   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   21   27   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   32                                                            
CONECT   32   31   33   39                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   32   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   14   40   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   16   42   44                                                  
CONECT   44   43                                                            
CONECT   45   33   37   46                                                  
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   49   53                                                       
CONECT   49   48   50                                                       
CONECT   50   11   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   48   52   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0303607
HETATM    1  O1  UNL     1      -0.149  -3.651   0.379  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.233  -3.362  -0.176  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.126  -2.410   0.300  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.751  -1.752   1.466  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.779  -0.798   1.560  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.166  -0.395   0.346  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.099   0.073   0.636  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.152  -0.813  -0.092  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.393  -0.236   0.255  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.440  -0.985  -0.280  1.00  0.00           C  
HETATM   11  O5  UNL     1       5.178  -0.285  -1.206  1.00  0.00           O  
HETATM   12  C7  UNL     1       6.103   0.577  -0.705  1.00  0.00           C  
HETATM   13  C8  UNL     1       6.746   1.371  -1.849  1.00  0.00           C  
HETATM   14  O6  UNL     1       5.740   2.071  -2.488  1.00  0.00           O  
HETATM   15  C9  UNL     1       7.221  -0.124   0.009  1.00  0.00           C  
HETATM   16  O7  UNL     1       8.303  -0.274  -0.878  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.783  -1.520   0.383  1.00  0.00           C  
HETATM   18  O8  UNL     1       7.042  -2.439  -0.634  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.329  -1.514   0.806  1.00  0.00           C  
HETATM   20  O9  UNL     1       5.238  -0.798   1.978  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.504   0.278   2.042  1.00  0.00           C  
HETATM   22  O10 UNL     1       2.231  -0.798   2.586  1.00  0.00           O  
HETATM   23  C13 UNL     1       0.415   0.727   2.948  1.00  0.00           C  
HETATM   24  O11 UNL     1       0.611   2.045   3.300  1.00  0.00           O  
HETATM   25  C14 UNL     1      -0.967   0.474   2.310  1.00  0.00           C  
HETATM   26  O12 UNL     1      -1.178   1.505   1.367  1.00  0.00           O  
HETATM   27  C15 UNL     1      -2.334   2.226   1.533  1.00  0.00           C  
HETATM   28  O13 UNL     1      -3.051   2.110   0.374  1.00  0.00           O  
HETATM   29  C16 UNL     1      -2.715   2.814  -0.717  1.00  0.00           C  
HETATM   30  C17 UNL     1      -3.869   3.567  -1.356  1.00  0.00           C  
HETATM   31  O14 UNL     1      -3.503   4.247  -2.498  1.00  0.00           O  
HETATM   32  C18 UNL     1      -1.516   3.663  -0.510  1.00  0.00           C  
HETATM   33  O15 UNL     1      -1.409   4.537  -1.614  1.00  0.00           O  
HETATM   34  C19 UNL     1      -1.583   4.480   0.760  1.00  0.00           C  
HETATM   35  O16 UNL     1      -2.432   5.559   0.502  1.00  0.00           O  
HETATM   36  C20 UNL     1      -2.084   3.663   1.918  1.00  0.00           C  
HETATM   37  O17 UNL     1      -3.302   4.226   2.364  1.00  0.00           O  
HETATM   38  C21 UNL     1      -3.310  -2.107  -0.310  1.00  0.00           C  
HETATM   39  C22 UNL     1      -4.297  -1.136   0.152  1.00  0.00           C  
HETATM   40  C23 UNL     1      -4.327  -0.575   1.400  1.00  0.00           C  
HETATM   41  C24 UNL     1      -5.310   0.346   1.773  1.00  0.00           C  
HETATM   42  C25 UNL     1      -6.298   0.729   0.884  1.00  0.00           C  
HETATM   43  O18 UNL     1      -7.281   1.652   1.263  1.00  0.00           O  
HETATM   44  C26 UNL     1      -6.274   0.170  -0.372  1.00  0.00           C  
HETATM   45  C27 UNL     1      -5.291  -0.741  -0.721  1.00  0.00           C  
HETATM   46  O19 UNL     1      -3.567  -2.791  -1.434  1.00  0.00           O  
HETATM   47  C28 UNL     1      -2.775  -3.692  -1.938  1.00  0.00           C  
HETATM   48  C29 UNL     1      -3.110  -4.365  -3.117  1.00  0.00           C  
HETATM   49  C30 UNL     1      -2.280  -5.319  -3.659  1.00  0.00           C  
HETATM   50  O20 UNL     1      -2.628  -5.974  -4.823  1.00  0.00           O  
HETATM   51  C31 UNL     1      -1.077  -5.646  -3.048  1.00  0.00           C  
HETATM   52  C32 UNL     1      -0.734  -4.992  -1.889  1.00  0.00           C  
HETATM   53  O21 UNL     1       0.463  -5.299  -1.259  1.00  0.00           O  
HETATM   54  C33 UNL     1      -1.574  -4.020  -1.332  1.00  0.00           C  
HETATM   55  H1  UNL     1       0.117  -1.383   2.028  1.00  0.00           H  
HETATM   56  H2  UNL     1       1.181   1.053   0.068  1.00  0.00           H  
HETATM   57  H3  UNL     1       1.957  -0.652  -1.168  1.00  0.00           H  
HETATM   58  H4  UNL     1       2.043  -1.845   0.244  1.00  0.00           H  
HETATM   59  H5  UNL     1       4.007  -1.882  -0.832  1.00  0.00           H  
HETATM   60  H6  UNL     1       5.583   1.294  -0.025  1.00  0.00           H  
HETATM   61  H7  UNL     1       7.481   2.054  -1.358  1.00  0.00           H  
HETATM   62  H8  UNL     1       7.214   0.666  -2.537  1.00  0.00           H  
HETATM   63  H9  UNL     1       4.923   1.521  -2.606  1.00  0.00           H  
HETATM   64  H10 UNL     1       7.552   0.443   0.910  1.00  0.00           H  
HETATM   65  H11 UNL     1       8.983  -0.874  -0.507  1.00  0.00           H  
HETATM   66  H12 UNL     1       7.358  -1.823   1.294  1.00  0.00           H  
HETATM   67  H13 UNL     1       7.279  -3.348  -0.267  1.00  0.00           H  
HETATM   68  H14 UNL     1       5.040  -2.566   1.039  1.00  0.00           H  
HETATM   69  H15 UNL     1       4.728   0.030   1.811  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.289   1.116   2.042  1.00  0.00           H  
HETATM   71  H17 UNL     1       2.842  -0.481   3.293  1.00  0.00           H  
HETATM   72  H18 UNL     1       0.425   0.078   3.865  1.00  0.00           H  
HETATM   73  H19 UNL     1       0.751   2.642   2.541  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.721   0.409   3.070  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.899   1.785   2.369  1.00  0.00           H  
HETATM   76  H22 UNL     1      -2.413   2.052  -1.505  1.00  0.00           H  
HETATM   77  H23 UNL     1      -4.273   4.275  -0.577  1.00  0.00           H  
HETATM   78  H24 UNL     1      -4.719   2.904  -1.604  1.00  0.00           H  
HETATM   79  H25 UNL     1      -3.856   3.760  -3.312  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.605   3.044  -0.522  1.00  0.00           H  
HETATM   81  H27 UNL     1      -1.532   5.475  -1.316  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.574   4.906   0.927  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.476   6.162   1.308  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.390   3.718   2.741  1.00  0.00           H  
HETATM   85  H31 UNL     1      -4.085   3.678   2.107  1.00  0.00           H  
HETATM   86  H32 UNL     1      -3.603  -0.834   2.137  1.00  0.00           H  
HETATM   87  H33 UNL     1      -5.324   0.780   2.761  1.00  0.00           H  
HETATM   88  H34 UNL     1      -8.164   1.391   1.684  1.00  0.00           H  
HETATM   89  H35 UNL     1      -7.040   0.457  -1.088  1.00  0.00           H  
HETATM   90  H36 UNL     1      -5.338  -1.143  -1.747  1.00  0.00           H  
HETATM   91  H37 UNL     1      -4.056  -4.099  -3.591  1.00  0.00           H  
HETATM   92  H38 UNL     1      -2.018  -6.670  -5.214  1.00  0.00           H  
HETATM   93  H39 UNL     1      -0.435  -6.392  -3.479  1.00  0.00           H  
HETATM   94  H40 UNL     1       1.064  -5.999  -1.672  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   54
CONECT    3    4   38   38
CONECT    4    5
CONECT    5    6   25   55
CONECT    6    7
CONECT    7    8   21   56
CONECT    8    9   57   58
CONECT    9   10
CONECT   10   11   19   59
CONECT   11   12
CONECT   12   13   15   60
CONECT   13   14   61   62
CONECT   14   63
CONECT   15   16   17   64
CONECT   16   65
CONECT   17   18   19   66
CONECT   18   67
CONECT   19   20   68
CONECT   20   69
CONECT   21   22   23   70
CONECT   22   71
CONECT   23   24   25   72
CONECT   24   73
CONECT   25   26   74
CONECT   26   27
CONECT   27   28   36   75
CONECT   28   29
CONECT   29   30   32   76
CONECT   30   31   77   78
CONECT   31   79
CONECT   32   33   34   80
CONECT   33   81
CONECT   34   35   36   82
CONECT   35   83
CONECT   36   37   84
CONECT   37   85
CONECT   38   39   46
CONECT   39   40   40   45
CONECT   40   41   86
CONECT   41   42   42   87
CONECT   42   43   44
CONECT   43   88
CONECT   44   45   45   89
CONECT   45   90
CONECT   46   47
CONECT   47   48   48   54
CONECT   48   49   91
CONECT   49   50   51   51
CONECT   50   92
CONECT   51   52   93
CONECT   52   53   54   54
CONECT   53   94
END

HMDB0303607
     RDKit          3D
Kaempferol 3-(2G-glucosylgentiobioside)
 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.1485   -3.6506    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -3.3615   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -2.4096    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -1.7517    1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.7981    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.3950    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.0730    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.8133   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -0.2364    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9847   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.2854   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.5774   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    1.3715   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    2.0708   -2.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -0.1245    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -0.2737   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7835   -1.5203    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -2.4395   -0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -1.5135    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -0.7983    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.2779    2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.7976    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    0.7268    2.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    2.0450    3.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.4738    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784    1.5052    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    2.2264    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    2.1096    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.8141   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    3.5667   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    4.2468   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    3.6630   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    4.5368   -1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    4.4798    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    5.5588    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    3.6633    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    4.2265    2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -2.1073   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -1.1360    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -0.5752    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    0.3457    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    0.7292    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814    1.6519    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745    0.1702   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -0.7413   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -2.7912   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -3.6925   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -4.3650   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -5.3190   -3.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -5.9744   -4.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -5.6455   -3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -4.9924   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -5.2989   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -4.0201   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -1.3825    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    1.0531    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.6523   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.8446    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.8823   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    1.2945   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    2.0535   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    0.6661   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    1.5207   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.4430    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9825   -0.8736   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -1.8233    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -3.3485   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -2.5658    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    0.0299    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.1164    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -0.4807    3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.0780    3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.6421    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    0.4088    3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.7851    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    2.0521   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732    4.2747   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    2.9038   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    3.7600   -3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    3.0436   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    5.4755   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    4.9059    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    6.1623    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    3.7184    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    3.6779    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -0.8341    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.7804    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    1.3908    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    0.4571   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383   -1.1431   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -4.0989   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -6.6703   -5.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -6.3924   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -5.9988   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-9-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(8-35)51-32)33(52-17)53-29-22(42)18-13(38)5-12(37)6-14(18)49-28(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2

InChI Key

TUHDCQMVEFSHOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303607)

Food

Soy

Soy bean (FooDB: FOOD00085)

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	-0.98	ALOGPS
logP	-3.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.12 m³·mol⁻¹	ChemAxon
Polarizability	73.43 Å³	ChemAxon
Number of Rings	6	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]+	254.126	32859911
AllCCS	[M+H-H2O]+	253.855	32859911
AllCCS	[M+Na]+	254.382	32859911
AllCCS	[M+NH4]+	254.331	32859911
AllCCS	[M-H]-	252.921	32859911
AllCCS	[M+Na-2H]-	256.603	32859911
AllCCS	[M+HCOO]-	260.743	32859911
DeepCCS	[M+H]+	257.46	30932474
DeepCCS	[M-H]-	255.635	30932474
DeepCCS	[M-2H]-	288.907	30932474
DeepCCS	[M+Na]+	263.131	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 - Kaempferol 3-(2G-glucosylgentiobioside) 10V, Positive-QTOF	splash10-052u-0190163700-69913345459edaf3b6cd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 20V, Positive-QTOF	splash10-000i-0190231000-179457ef42bb43b0d8d8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 40V, Positive-QTOF	splash10-000i-0391120100-3c7e369c0db753d1ddd4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 10V, Negative-QTOF	splash10-0079-1560255900-b6143cb5707ab7b530fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 20V, Negative-QTOF	splash10-000i-2590023300-903ba71dfc23144f8198	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 40V, Negative-QTOF	splash10-000i-1490000000-521a9d84351ce4e12830	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 10V, Positive-QTOF	splash10-000i-0090000200-4e784bf4c1ae3974c13b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 20V, Positive-QTOF	splash10-00e0-0090000900-95be7f96308a71bc5da0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 10V, Negative-QTOF	splash10-00di-0000000900-8d702a04d801a12e54eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 20V, Negative-QTOF	splash10-00di-0050000900-17d61c9f6f6707473d56	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-glucosylgentiobioside) 40V, Negative-QTOF	splash10-001i-0090000000-42dde2ff1ba508787279	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

FDB016670

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74978015

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-(2G-glucosylgentiobioside) (HMDB0303607)

MOL for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

3D MOL for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

3D SDF for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

3D-SDF for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

PDB for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

3D PDB for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

SMILES for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

INCHI for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

Structure for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

3D Structure for HMDB0303607 (Kaempferol 3-(2G-glucosylgentiobioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra