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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:54:29 UTC

Update Date

2021-09-24 09:54:29 UTC

HMDB ID

HMDB0304456

Secondary Accession Numbers

None

Metabolite Identification

Common Name

pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside

Description

Pelargonidin-3-o-rutinoside-5-o-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin-3-o-rutinoside-5-o-beta-d-glucoside can be found in a number of food items such as pecan nut, lemon verbena, yardlong bean, and sesame, which makes pelargonidin-3-o-rutinoside-5-o-beta-d-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141513012D          

 52 57  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 15 20  2  0  0  0  0
 18 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 34 41  1  0  0  0  0
 33 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
  6 49  1  0  0  0  0
  2 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 51  1  0  0  0  0
  3 52  1  0  0  0  0
M  CHG  2  21   1  30  -1
M  END

HMDB0304456
     RDKit          3D
pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    8.9299    0.5822    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8309    1.4141    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    1.0193    1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3394    0.2120    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2737   -0.7634    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4513   -2.4544   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2589    0.5198   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    1.5978   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9058    2.6240    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195    1.4216    1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6662    3.7541   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    4.7546   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    4.0220   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    4.3170    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    2.8738   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    3.0476   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -1.0947   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0729   -3.9947   -0.7421 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8200   -3.7565   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -4.8986   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -4.8190    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 90  1  0
 51 91  1  0
 52 92  1  0
M  CHG  2  29  -1  32   1
M  END


  Mrv1533005141513012D          

 52 57  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 15 20  2  0  0  0  0
 18 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 34 41  1  0  0  0  0
 33 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
  6 49  1  0  0  0  0
  2 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 51  1  0  0  0  0
  3 52  1  0  0  0  0
M  CHG  2  21   1  30  -1
M  END
> <DATABASE_ID>
HMDB0304456

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(C=C([O-])C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)

> <INCHI_KEY>
YTMOEUVNNYCFEO-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.664

> <EXACT_MASS>
740.216379068

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.71181632153116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1λ⁴-chromen-1-ylium-7-olate

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-3.023000000000003

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.36986587755294

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660003095082117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
314.11

> <JCHEM_REFRACTIVITY>
187.84090000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1λ⁴-chromen-1-ylium-7-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304456
     RDKit          3D
pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    8.9299    0.5822    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8309    1.4141    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    1.0193    1.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.4475    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    1.2477    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.3215    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.2120    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.7011    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.7634    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -2.0813    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -2.4544   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -1.4423   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -1.7577   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -0.7722   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    0.5198   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    1.5978   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    1.6744    0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0797    2.4446   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9058    2.6240    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195    1.4216    1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6662    3.7541   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    4.7546   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    4.0220   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    4.3170    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    2.8738   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    3.0476   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -1.0947   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488   -2.4445   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -2.7564   -1.8763 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2850   -3.4109   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -3.0900   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -3.9947   -0.7421 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8200   -3.7565   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -4.8986   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -4.8190    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -5.9716    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -7.2291    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -8.3467    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -7.3054   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -6.1771   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.2580   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    1.1060   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.8652   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -0.7812   -2.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.2096   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -1.1551   -0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    2.9156    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    3.0992    3.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7313    3.5303    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060    3.2244   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    2.8951    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.9271    0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814   -0.4458    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400    0.5335    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    0.9175   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    1.1758    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    0.8805    2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    0.7504    2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -0.6464    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    1.2503    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.1041    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.4034   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    1.4460   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6518    1.8687   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8403    3.2141    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4155    3.2137    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4806    0.7112    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9741    3.7522   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774    5.6108   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    4.9025   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    5.0610    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    2.8554   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    3.5478   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066   -0.3344   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -4.4589   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -3.8531    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -5.8906    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -8.6873    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -8.3031   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -6.2663   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.6672   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.4498   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.9511   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -1.1566   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.7046   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -1.7981    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    3.4752    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    3.0061    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088    4.6261    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.9941   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    3.3357    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606    3.2273    0.3846 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
  9 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 33 11  1  0
 40 34  1  0
 31 13  1  0
 25 16  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
 12 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 30 75  1  0
 35 76  1  0
 36 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
M  CHG  2  29  -1  32   1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5   51                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   15                                                  
CONECT   21   20   22                                                       
CONECT   22   21   13   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   18                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   11   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44    9   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49    6    2                                                       
CONECT   50    5                                                            
CONECT   51    4                                                            
CONECT   52    3                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0304456
HETATM    1  C1  UNL     1       8.930   0.582   0.945  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.831   1.414   1.611  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.646   1.019   1.035  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.547   1.447   1.823  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.413   1.248   1.068  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.505   0.321   1.593  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.339   0.212   0.589  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.413  -0.701   1.058  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.274  -0.763   0.312  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.169  -2.081   0.122  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.451  -2.454  -0.226  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.413  -1.442  -0.418  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.702  -1.758  -0.775  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.671  -0.772  -0.978  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.259   0.520  -0.784  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.112   1.598  -1.041  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.956   1.674   0.111  1.00  0.00           O  
HETATM   18  C12 UNL     1      -7.080   2.445  -0.220  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.906   2.624   1.022  1.00  0.00           C  
HETATM   20  O7  UNL     1      -8.319   1.422   1.562  1.00  0.00           O  
HETATM   21  C14 UNL     1      -6.666   3.754  -0.853  1.00  0.00           C  
HETATM   22  O8  UNL     1      -7.378   4.755  -0.163  1.00  0.00           O  
HETATM   23  C15 UNL     1      -5.203   4.022  -0.713  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.876   4.317   0.610  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.355   2.874  -1.173  1.00  0.00           C  
HETATM   26  O10 UNL     1      -3.983   3.048  -2.525  1.00  0.00           O  
HETATM   27  C17 UNL     1      -5.956  -1.095  -1.345  1.00  0.00           C  
HETATM   28  C18 UNL     1      -6.249  -2.445  -1.504  1.00  0.00           C  
HETATM   29  O11 UNL     1      -7.550  -2.756  -1.876  1.00  0.00           O1-
HETATM   30  C19 UNL     1      -5.285  -3.411  -1.300  1.00  0.00           C  
HETATM   31  C20 UNL     1      -3.991  -3.090  -0.932  1.00  0.00           C  
HETATM   32  O12 UNL     1      -3.073  -3.995  -0.742  1.00  0.00           O1+
HETATM   33  C21 UNL     1      -1.820  -3.756  -0.398  1.00  0.00           C  
HETATM   34  C22 UNL     1      -0.897  -4.899  -0.215  1.00  0.00           C  
HETATM   35  C23 UNL     1       0.414  -4.819   0.074  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.198  -5.972   0.253  1.00  0.00           C  
HETATM   37  C25 UNL     1       0.626  -7.229   0.131  1.00  0.00           C  
HETATM   38  O13 UNL     1       1.432  -8.347   0.315  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.717  -7.305  -0.167  1.00  0.00           C  
HETATM   40  C27 UNL     1      -1.459  -6.177  -0.335  1.00  0.00           C  
HETATM   41  C28 UNL     1       0.545  -0.258  -1.144  1.00  0.00           C  
HETATM   42  O14 UNL     1       0.472   1.106  -1.224  1.00  0.00           O  
HETATM   43  C29 UNL     1       1.856  -0.865  -1.549  1.00  0.00           C  
HETATM   44  O15 UNL     1       2.045  -0.781  -2.939  1.00  0.00           O  
HETATM   45  C30 UNL     1       2.937  -0.210  -0.763  1.00  0.00           C  
HETATM   46  O16 UNL     1       3.969  -1.155  -0.545  1.00  0.00           O  
HETATM   47  C31 UNL     1       5.777   2.916   2.130  1.00  0.00           C  
HETATM   48  O17 UNL     1       6.342   3.099   3.389  1.00  0.00           O  
HETATM   49  C32 UNL     1       6.731   3.530   1.116  1.00  0.00           C  
HETATM   50  O18 UNL     1       6.306   3.224  -0.180  1.00  0.00           O  
HETATM   51  C33 UNL     1       8.075   2.895   1.336  1.00  0.00           C  
HETATM   52  O19 UNL     1       8.859   2.927   0.160  1.00  0.00           O  
HETATM   53  H1  UNL     1       8.481  -0.446   0.879  1.00  0.00           H  
HETATM   54  H2  UNL     1       9.840   0.533   1.530  1.00  0.00           H  
HETATM   55  H3  UNL     1       9.073   0.917  -0.113  1.00  0.00           H  
HETATM   56  H4  UNL     1       7.830   1.176   2.686  1.00  0.00           H  
HETATM   57  H5  UNL     1       5.595   0.881   2.747  1.00  0.00           H  
HETATM   58  H6  UNL     1       3.096   0.750   2.526  1.00  0.00           H  
HETATM   59  H7  UNL     1       3.956  -0.646   1.812  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.936   1.250   0.547  1.00  0.00           H  
HETATM   61  H9  UNL     1      -0.519  -0.104   0.726  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.183  -0.403  -0.300  1.00  0.00           H  
HETATM   63  H11 UNL     1      -5.838   1.446  -1.860  1.00  0.00           H  
HETATM   64  H12 UNL     1      -7.652   1.869  -0.966  1.00  0.00           H  
HETATM   65  H13 UNL     1      -8.840   3.214   0.766  1.00  0.00           H  
HETATM   66  H14 UNL     1      -7.416   3.214   1.818  1.00  0.00           H  
HETATM   67  H15 UNL     1      -8.481   0.711   0.897  1.00  0.00           H  
HETATM   68  H16 UNL     1      -6.974   3.752  -1.914  1.00  0.00           H  
HETATM   69  H17 UNL     1      -6.977   5.611  -0.463  1.00  0.00           H  
HETATM   70  H18 UNL     1      -4.948   4.903  -1.350  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.397   5.061   0.952  1.00  0.00           H  
HETATM   72  H20 UNL     1      -3.409   2.855  -0.577  1.00  0.00           H  
HETATM   73  H21 UNL     1      -3.125   3.548  -2.601  1.00  0.00           H  
HETATM   74  H22 UNL     1      -6.707  -0.334  -1.503  1.00  0.00           H  
HETATM   75  H23 UNL     1      -5.515  -4.459  -1.426  1.00  0.00           H  
HETATM   76  H24 UNL     1       0.896  -3.853   0.170  1.00  0.00           H  
HETATM   77  H25 UNL     1       2.250  -5.891   0.481  1.00  0.00           H  
HETATM   78  H26 UNL     1       1.476  -8.687   1.289  1.00  0.00           H  
HETATM   79  H27 UNL     1      -1.177  -8.303  -0.264  1.00  0.00           H  
HETATM   80  H28 UNL     1      -2.510  -6.266  -0.566  1.00  0.00           H  
HETATM   81  H29 UNL     1      -0.259  -0.667  -1.790  1.00  0.00           H  
HETATM   82  H30 UNL     1       1.139   1.450  -1.887  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.802  -1.951  -1.244  1.00  0.00           H  
HETATM   84  H32 UNL     1       2.968  -1.157  -3.101  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.343   0.705  -1.237  1.00  0.00           H  
HETATM   86  H34 UNL     1       3.685  -1.798   0.160  1.00  0.00           H  
HETATM   87  H35 UNL     1       4.798   3.475   2.123  1.00  0.00           H  
HETATM   88  H36 UNL     1       5.605   3.006   4.058  1.00  0.00           H  
HETATM   89  H37 UNL     1       6.709   4.626   1.267  1.00  0.00           H  
HETATM   90  H38 UNL     1       7.078   2.994  -0.781  1.00  0.00           H  
HETATM   91  H39 UNL     1       8.623   3.336   2.189  1.00  0.00           H  
HETATM   92  H40 UNL     1       9.761   3.227   0.385  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   58   59
CONECT    7    8   45   60
CONECT    8    9
CONECT    9   10   41   61
CONECT   10   11
CONECT   11   12   12   33
CONECT   12   13   62
CONECT   13   14   14   31
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   63
CONECT   17   18
CONECT   18   19   21   64
CONECT   19   20   65   66
CONECT   20   67
CONECT   21   22   23   68
CONECT   22   69
CONECT   23   24   25   70
CONECT   24   71
CONECT   25   26   72
CONECT   26   73
CONECT   27   28   28   74
CONECT   28   29   30
CONECT   30   31   31   75
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   35   40
CONECT   35   36   76
CONECT   36   37   37   77
CONECT   37   38   39
CONECT   38   78
CONECT   39   40   40   79
CONECT   40   80
CONECT   41   42   43   81
CONECT   42   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   85
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
END

HMDB0304456
     RDKit          3D
pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    8.9299    0.5822    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  29  -1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.664

Monoisotopic Molecular Weight

740.216379068

IUPAC Name

2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1λ⁴-chromen-1-ylium-7-olate

Traditional Name

2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1λ⁴-chromen-1-ylium-7-olate

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=CC4=C(C=C([O-])C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)

InChI Key

YTMOEUVNNYCFEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
Hydroxyflavonoid
Monohydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Phenoxide
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	-0.01	ALOGPS
logP	-3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	314.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	187.84 m³·mol⁻¹	ChemAxon
Polarizability	70.71 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]+	252.429	32859911
AllCCS	[M+H-H2O]+	252.053	32859911
AllCCS	[M+Na]+	252.811	32859911
AllCCS	[M+NH4]+	252.732	32859911
AllCCS	[M-H]-	247.147	32859911
AllCCS	[M+Na-2H]-	250.729	32859911
AllCCS	[M+HCOO]-	254.766	32859911
DeepCCS	[M+H]+	251.499	30932474
DeepCCS	[M-H]-	249.674	30932474
DeepCCS	[M-2H]-	282.914	30932474
DeepCCS	[M+Na]+	257.105	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 - pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside 10V, Positive-QTOF	splash10-0330-0130890700-4a393a9dbd33800053e9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside 20V, Positive-QTOF	splash10-0159-0290740000-daab6117da62b5da0d66	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside 40V, Positive-QTOF	splash10-014i-0690320000-c4a52bf39e0949ad2982	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside 10V, Negative-QTOF	splash10-000i-3513551900-b8ce772d4f6e7b6db017	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside 20V, Negative-QTOF	splash10-03e9-4932860300-aaa41d81c09fcbc7a8f4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside 40V, Negative-QTOF	splash10-02t9-3494410000-805e461d79703dee3e24	2019-02-23	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

FDB031095

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

Not Available

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 pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside (HMDB0304456)

MOL for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

3D MOL for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

3D SDF for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

3D-SDF for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

PDB for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

3D PDB for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

SMILES for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

INCHI for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

Structure for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

3D Structure for HMDB0304456 (pelargonidin-3-O-rutinoside-5-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra