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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:05 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038822

Secondary Accession Numbers

HMDB38822

Metabolite Identification

Common Name

Malvidin 3-(6-malonylglucoside) 5-glucoside

Description

Malvidin 3-(6-malonylglucoside) 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, malvidin 3-(6-malonylglucoside) 5-glucoside has been detected, but not quantified in, green vegetables and tea. This could make malvidin 3-(6-malonylglucoside) 5-glucoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310412D          

 52 56  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    4.2868   -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   -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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.0000    2.4750    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   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
    3.5724    1.2375    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
    0.7145    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    4.2868    3.3000    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
    2.8579    2.4750    0.0000 O   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 11  1  0  0  0  0
 30 18  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33  9  1  0  0  0  0
 34 12  1  0  0  0  0
 35 21  2  0  0  0  0
 36 21  1  0  0  0  0
 37 22  2  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45  1  1  0  0  0  0
 45 16  1  0  0  0  0
 46  2  1  0  0  0  0
 46 17  1  0  0  0  0
 47 10  1  0  0  0  0
 47 22  1  0  0  0  0
 48 14  2  0  0  0  0
 48 30  1  0  0  0  0
 49 15  1  0  0  0  0
 49 31  1  0  0  0  0
 50 18  1  0  0  0  0
 50 32  1  0  0  0  0
 51 19  1  0  0  0  0
 51 31  1  0  0  0  0
 52 20  1  0  0  0  0
 52 32  1  0  0  0  0
M  CHG  1  48   1
M  END

HMDB0038822
     RDKit          3D
Malvidin 3-(6-malonylglucoside) 5-glucoside
 89 93  0  0  0  0  0  0  0  0999 V2000
   -0.5955    9.2735    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    8.2181    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    7.0880    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    5.9182    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    4.7105    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    3.5698    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    3.7917   -0.0474 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3689    2.9257   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    3.2910   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    2.3394   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    2.6976   -1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.0288   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.6243   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.6390   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.7938   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -2.3891   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -3.6150   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -4.0344    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -4.1622    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -4.6088   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -5.8069   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -4.0373   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -4.9869   -2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -2.7693   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -3.0757   -3.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    1.6133   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    1.2874   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.2843    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.9395    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.7454    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -0.1180    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.4051    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.4411    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -3.7097    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -4.8911    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -4.9331    2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -6.1617    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -7.3229    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -7.1138    2.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -8.5967    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -1.6744   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -1.9660    0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.5541   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.7416   -2.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.8177   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    1.2831    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    4.6662    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    5.8090    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    5.7523    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    4.5086    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    7.0136    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    8.1278    1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    9.9266    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    9.9576    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    9.0542    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    5.9784    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8704    0.2723   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -1.4835   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -3.5179   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -3.3309    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -5.0645   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -3.6431    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -4.8482    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -6.3133   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -3.8934   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -5.6173   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -2.2785   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -3.8717   -3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.2622   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.1518   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4530   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -2.2896    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -2.4624    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -6.1439    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -6.2216    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -9.2004    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -2.5894   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -1.8862    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -0.5805   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.5566   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.5130   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.0660    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    3.7713    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412    4.5924    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596    4.1007    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    3.8043    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    8.0507    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
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 37 38  1  0
 38 39  2  0
 38 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
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  5 47  2  0
 47 48  1  0
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 49 50  1  0
 48 51  2  0
 51 52  1  0
 51  3  1  0
 28  6  1  0
 45 30  1  0
 26  8  1  0
 24 15  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 37 76  1  0
 37 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
 50 86  1  0
 50 87  1  0
 50 88  1  0
 52 89  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061310412D          

 52 56  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    4.2868   -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
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.0000    2.4750    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   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
    3.5724    1.2375    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
    0.7145    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    4.2868    3.3000    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
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -1.2375    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
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 11  1  0  0  0  0
 30 18  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33  9  1  0  0  0  0
 34 12  1  0  0  0  0
 35 21  2  0  0  0  0
 36 21  1  0  0  0  0
 37 22  2  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45  1  1  0  0  0  0
 45 16  1  0  0  0  0
 46  2  1  0  0  0  0
 46 17  1  0  0  0  0
 47 10  1  0  0  0  0
 47 22  1  0  0  0  0
 48 14  2  0  0  0  0
 48 30  1  0  0  0  0
 49 15  1  0  0  0  0
 49 31  1  0  0  0  0
 50 18  1  0  0  0  0
 50 32  1  0  0  0  0
 51 19  1  0  0  0  0
 51 31  1  0  0  0  0
 52 20  1  0  0  0  0
 52 32  1  0  0  0  0
M  CHG  1  48   1
M  END
> <DATABASE_ID>
HMDB0038822

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1

> <INCHI_KEY>
JVWKTROBNQKVEQ-UHFFFAOYSA-O

> <FORMULA>
C32H37O20

> <MOLECULAR_WEIGHT>
741.6242

> <EXACT_MASS>
741.187818624

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.95866208039587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-2.208800000000001

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.642282127461687

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2916597150191977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103090718371

> <JCHEM_POLAR_SURFACE_AREA>
314.19

> <JCHEM_REFRACTIVITY>
174.84300000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038822
     RDKit          3D
Malvidin 3-(6-malonylglucoside) 5-glucoside
 89 93  0  0  0  0  0  0  0  0999 V2000
   -0.5955    9.2735    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    8.2181    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    7.0880    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    5.9182    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    4.7105    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    3.5698    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    3.7917   -0.0474 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3689    2.9257   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    3.2910   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    2.3394   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    2.6976   -1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.0288   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.6243   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.6390   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.7938   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -2.3891   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -3.6150   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -4.0344    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -4.1622    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -4.6088   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -5.8069   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -4.0373   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -4.9869   -2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -2.7693   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -3.0757   -3.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    1.6133   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    1.2874   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.2843    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.9395    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.7454    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -0.1180    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.4051    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.4411    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -3.7097    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -4.8911    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -4.9331    2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -6.1617    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -7.3229    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -7.1138    2.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -8.5967    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -1.6744   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -1.9660    0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.5541   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.7416   -2.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.8177   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    1.2831    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    4.6662    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    5.8090    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    5.7523    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    4.5086    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    7.0136    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    8.1278    1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    9.9266    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    9.9576    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9878    4.3056   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1650   -3.3309    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -5.0645   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9305   -4.8482    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -6.3133   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -3.8934   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857   -1.4530   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8638   -6.1439    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -6.2216    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -9.2004    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -2.5894   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -1.8862    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -0.5805   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.5566   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1948    1.0660    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    3.7713    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4596    4.1007    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    3.8043    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    8.0507    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  2  0
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 22 23  1  0
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 24 25  1  0
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 34 35  1  0
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 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  2  0
 51 52  1  0
 51  3  1  0
 28  6  1  0
 45 30  1  0
 26  8  1  0
 24 15  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 37 76  1  0
 37 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
 50 86  1  0
 50 87  1  0
 50 88  1  0
 52 89  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   49  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1   45                                                            
CONECT    2   46                                                            
CONECT    3   11   16                                                       
CONECT    4   11   17                                                       
CONECT    5   12   14                                                       
CONECT    6   12   15                                                       
CONECT    7   13   18                                                       
CONECT    8   21   22                                                       
CONECT    9   19   33                                                       
CONECT   10   20   47                                                       
CONECT   11    3    4   30                                                  
CONECT   12    5    6   34                                                  
CONECT   13    7   14   15                                                  
CONECT   14    5   13   48                                                  
CONECT   15    6   13   49                                                  
CONECT   16    3   23   45                                                  
CONECT   17    4   23   46                                                  
CONECT   18    7   30   50                                                  
CONECT   19    9   24   51                                                  
CONECT   20   10   25   52                                                  
CONECT   21    8   35   36                                                  
CONECT   22    8   37   47                                                  
CONECT   23   16   17   38                                                  
CONECT   24   19   26   39                                                  
CONECT   25   20   27   40                                                  
CONECT   26   24   28   41                                                  
CONECT   27   25   29   42                                                  
CONECT   28   26   31   43                                                  
CONECT   29   27   32   44                                                  
CONECT   30   11   18   48                                                  
CONECT   31   28   49   51                                                  
CONECT   32   29   50   52                                                  
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   21                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45    1   16                                                       
CONECT   46    2   17                                                       
CONECT   47   10   22                                                       
CONECT   48   14   30                                                       
CONECT   49   15   31                                                       
CONECT   50   18   32                                                       
CONECT   51   19   31                                                       
CONECT   52   20   32                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

COMPND    HMDB0038822
HETATM    1  C1  UNL     1      -0.596   9.273   1.606  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.095   8.218   1.430  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.712   7.088   1.227  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.002   5.918   0.863  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.617   4.710   0.641  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.210   3.570   0.217  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.494   3.792  -0.047  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.369   2.926  -0.431  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.691   3.291  -0.682  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.570   2.339  -1.088  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.890   2.698  -1.341  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.172   1.029  -1.252  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.878   0.624  -1.014  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.395  -0.639  -1.143  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.042  -1.794  -1.587  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.734  -2.389  -0.500  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.261  -3.615  -0.902  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.305  -4.034   0.090  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.800  -4.162   1.372  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.116  -4.609  -0.831  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.542  -5.807  -1.420  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.920  -4.037  -1.512  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.440  -4.987  -2.424  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.179  -2.769  -2.294  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.561  -3.076  -3.595  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.988   1.613  -0.599  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.653   1.287  -0.343  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.228   2.284   0.067  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.518   1.940   0.302  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.172   0.745   0.095  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.220  -0.118   1.212  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.222  -1.405   0.628  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.964  -2.441   1.675  1.00  0.00           C  
HETATM   34  O12 UNL     1       1.932  -3.710   0.987  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.720  -4.891   1.669  1.00  0.00           C  
HETATM   36  O13 UNL     1       1.555  -4.933   2.895  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.694  -6.162   0.856  1.00  0.00           C  
HETATM   38  C25 UNL     1       1.497  -7.323   1.756  1.00  0.00           C  
HETATM   39  O14 UNL     1       1.427  -7.114   2.989  1.00  0.00           O  
HETATM   40  O15 UNL     1       1.394  -8.597   1.236  1.00  0.00           O  
HETATM   41  C26 UNL     1       3.529  -1.674  -0.063  1.00  0.00           C  
HETATM   42  O16 UNL     1       4.528  -1.966   0.846  1.00  0.00           O  
HETATM   43  C27 UNL     1       3.934  -0.554  -0.987  1.00  0.00           C  
HETATM   44  O17 UNL     1       3.435  -0.742  -2.269  1.00  0.00           O  
HETATM   45  C28 UNL     1       3.551   0.818  -0.475  1.00  0.00           C  
HETATM   46  O18 UNL     1       4.428   1.283   0.490  1.00  0.00           O  
HETATM   47  C29 UNL     1       1.969   4.666   0.783  1.00  0.00           C  
HETATM   48  C30 UNL     1       2.706   5.809   1.144  1.00  0.00           C  
HETATM   49  O19 UNL     1       4.095   5.752   1.285  1.00  0.00           O  
HETATM   50  C31 UNL     1       4.727   4.509   1.047  1.00  0.00           C  
HETATM   51  C32 UNL     1       2.091   7.014   1.366  1.00  0.00           C  
HETATM   52  O20 UNL     1       2.845   8.128   1.720  1.00  0.00           O  
HETATM   53  H1  UNL     1      -0.799   9.927   0.689  1.00  0.00           H  
HETATM   54  H2  UNL     1      -0.219   9.958   2.427  1.00  0.00           H  
HETATM   55  H3  UNL     1      -1.656   9.054   1.949  1.00  0.00           H  
HETATM   56  H4  UNL     1      -1.068   5.978   0.748  1.00  0.00           H  
HETATM   57  H5  UNL     1      -3.988   4.306  -0.552  1.00  0.00           H  
HETATM   58  H6  UNL     1      -6.585   2.661  -0.585  1.00  0.00           H  
HETATM   59  H7  UNL     1      -4.870   0.272  -1.576  1.00  0.00           H  
HETATM   60  H8  UNL     1      -3.877  -1.483  -2.248  1.00  0.00           H  
HETATM   61  H9  UNL     1      -4.648  -3.518  -1.917  1.00  0.00           H  
HETATM   62  H10 UNL     1      -6.165  -3.331   0.123  1.00  0.00           H  
HETATM   63  H11 UNL     1      -5.655  -5.064  -0.201  1.00  0.00           H  
HETATM   64  H12 UNL     1      -5.304  -3.643   2.051  1.00  0.00           H  
HETATM   65  H13 UNL     1      -2.931  -4.848   0.246  1.00  0.00           H  
HETATM   66  H14 UNL     1      -4.139  -6.313  -0.842  1.00  0.00           H  
HETATM   67  H15 UNL     1      -1.083  -3.893  -0.779  1.00  0.00           H  
HETATM   68  H16 UNL     1      -0.801  -5.617  -2.016  1.00  0.00           H  
HETATM   69  H17 UNL     1      -1.159  -2.278  -2.389  1.00  0.00           H  
HETATM   70  H18 UNL     1      -2.042  -3.872  -3.872  1.00  0.00           H  
HETATM   71  H19 UNL     1      -0.357   0.262  -0.467  1.00  0.00           H  
HETATM   72  H20 UNL     1       1.562   0.152  -0.659  1.00  0.00           H  
HETATM   73  H21 UNL     1       1.386  -1.453  -0.121  1.00  0.00           H  
HETATM   74  H22 UNL     1       1.055  -2.290   2.266  1.00  0.00           H  
HETATM   75  H23 UNL     1       2.811  -2.462   2.413  1.00  0.00           H  
HETATM   76  H24 UNL     1       0.864  -6.144   0.105  1.00  0.00           H  
HETATM   77  H25 UNL     1       2.665  -6.222   0.317  1.00  0.00           H  
HETATM   78  H26 UNL     1       2.165  -9.200   1.025  1.00  0.00           H  
HETATM   79  H27 UNL     1       3.395  -2.589  -0.696  1.00  0.00           H  
HETATM   80  H28 UNL     1       5.402  -1.886   0.403  1.00  0.00           H  
HETATM   81  H29 UNL     1       5.059  -0.581  -1.045  1.00  0.00           H  
HETATM   82  H30 UNL     1       4.151  -0.557  -2.923  1.00  0.00           H  
HETATM   83  H31 UNL     1       3.571   1.513  -1.352  1.00  0.00           H  
HETATM   84  H32 UNL     1       4.195   1.066   1.406  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.523   3.771   0.623  1.00  0.00           H  
HETATM   86  H34 UNL     1       5.841   4.592   1.165  1.00  0.00           H  
HETATM   87  H35 UNL     1       4.460   4.101   0.049  1.00  0.00           H  
HETATM   88  H36 UNL     1       4.390   3.804   1.839  1.00  0.00           H  
HETATM   89  H37 UNL     1       3.848   8.051   1.804  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4    4   51
CONECT    4    5   56
CONECT    5    6   47   47
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   57
CONECT   10   11   12   12
CONECT   11   58
CONECT   12   13   59
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   60
CONECT   16   17
CONECT   17   18   20   61
CONECT   18   19   62   63
CONECT   19   64
CONECT   20   21   22   65
CONECT   21   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   69
CONECT   25   70
CONECT   26   27
CONECT   27   28   28   71
CONECT   28   29
CONECT   29   30
CONECT   30   31   45   72
CONECT   31   32
CONECT   32   33   41   73
CONECT   33   34   74   75
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   76   77
CONECT   38   39   39   40
CONECT   40   78
CONECT   41   42   43   79
CONECT   42   80
CONECT   43   44   45   81
CONECT   44   82
CONECT   45   46   83
CONECT   46   84
CONECT   47   48   85
CONECT   48   49   51   51
CONECT   49   50
CONECT   50   86   87   88
CONECT   51   52
CONECT   52   89
END

HMDB0038822
     RDKit          3D
Malvidin 3-(6-malonylglucoside) 5-glucoside
 89 93  0  0  0  0  0  0  0  0999 V2000
   -0.5955    9.2735    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    8.2181    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    7.0880    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    5.9182    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    4.7105    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    3.5698    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    3.7917   -0.0474 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3689    2.9257   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    3.2910   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    2.3394   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    2.6976   -1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.0288   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.6243   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.6390   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.7938   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -2.3891   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -3.6150   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -4.0344    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -4.1622    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -4.6088   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -5.8069   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -4.0373   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -4.9869   -2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -2.7693   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -3.0757   -3.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    1.6133   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    1.2874   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.2843    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.9395    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.7454    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -0.1180    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.4051    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.4411    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -3.7097    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -4.8911    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -4.9331    2.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -6.1617    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -7.3229    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -7.1138    2.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -8.5967    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -1.6744   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -1.9660    0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.5541   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.7416   -2.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.8177   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    1.2831    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    4.6662    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    5.8090    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    5.7523    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    4.5086    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    7.0136    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    8.1278    1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    9.9266    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    9.9576    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    9.0542    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    5.9784    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    4.3056   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852    2.6614   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    0.2723   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -1.4835   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -3.5179   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -3.3309    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -5.0645   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -3.6431    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -4.8482    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -6.3133   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -3.8934   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -5.6173   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -2.2785   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -3.8717   -3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.2622   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.1518   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4530   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -2.2896    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -2.4624    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -6.1439    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -6.2216    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -9.2004    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -2.5894   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -1.8862    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -0.5805   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.5566   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.5130   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.0660    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    3.7713    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412    4.5924    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596    4.1007    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    3.8043    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    8.0507    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
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  5 47  2  0
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 48 49  1  0
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 48 51  2  0
 51 52  1  0
 51  3  1  0
 28  6  1  0
 45 30  1  0
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 24 15  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
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 45 83  1  0
 46 84  1  0
 47 85  1  0
 50 86  1  0
 50 87  1  0
 50 88  1  0
 52 89  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Malvidin 3-(6-O-malonylglucoside) 5-glucoside	HMDB

Chemical Formula

C₃₂H₃₇O₂₀

Average Molecular Weight

741.6242

Monoisotopic Molecular Weight

741.187818624

IUPAC Name

3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1

InChI Key

JVWKTROBNQKVEQ-UHFFFAOYSA-O

Chemical Taxonomy

Description

This compound 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-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
1,3-dicarbonyl compound
Monosaccharide
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038822)
Cytoplasm (HMDB: HMDB0038822)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038822)

Source

Exogenous

Food

Food (HMDB: HMDB0038822)

Tea

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038822)

Not Available

Nutrient (HMDB: HMDB0038822)

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
Water Solubility	0.77 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-2.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	314.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	174.84 m³·mol⁻¹	ChemAxon
Polarizability	69.96 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	247.007	30932474
DeepCCS	[M-H]-	244.706	30932474
DeepCCS	[M-2H]-	277.946	30932474
DeepCCS	[M+Na]+	252.748	30932474
AllCCS	[M+H]+	252.2	32859911
AllCCS	[M+H-H2O]+	251.8	32859911
AllCCS	[M+NH4]+	252.6	32859911
AllCCS	[M+Na]+	252.7	32859911
AllCCS	[M-H]-	251.3	32859911
AllCCS	[M+Na-2H]-	254.9	32859911
AllCCS	[M+HCOO]-	259.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-(6-malonylglucoside) 5-glucoside	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	6728.7	Standard polar	33892256
Malvidin 3-(6-malonylglucoside) 5-glucoside	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	5669.3	Standard non polar	33892256
Malvidin 3-(6-malonylglucoside) 5-glucoside	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	6551.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 10V, Positive-QTOF	splash10-0006-1100000900-adee9d0c33259d505ce7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 20V, Positive-QTOF	splash10-002f-1200001900-5b068fd42867c3c26d94	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 40V, Positive-QTOF	splash10-03dm-8900010100-04ac5cd23884d158554a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 10V, Negative-QTOF	splash10-0006-2200000900-e5f45dbd5d279312fbd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 20V, Negative-QTOF	splash10-052f-9400000500-a8432cf3769508e99d97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 40V, Negative-QTOF	splash10-0k96-9300000000-56f426085bef4825c8b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 10V, Positive-QTOF	splash10-00di-0000134900-5b4ba106e2dbe6a06626	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 20V, Positive-QTOF	splash10-05aa-0201319300-3f23e89eac3ad3190563	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-malonylglucoside) 5-glucoside 40V, Positive-QTOF	splash10-01bd-7904613200-8d7d25af438a098f2d20	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018250

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

74977121

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Malvidin 3-(6-malonylglucoside) 5-glucoside (HMDB0038822)

MOL for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

3D MOL for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

3D SDF for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

3D-SDF for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

PDB for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

3D PDB for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

SMILES for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

INCHI for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

Structure for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

3D Structure for HMDB0038822 (Malvidin 3-(6-malonylglucoside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra