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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:08:05 UTC

Update Date

2021-09-23 21:08:05 UTC

HMDB ID

HMDB0302848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Malvidin 3,5-diglucoside

Description

Malvidin 3,5-diglucoside, also known as malvin, is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Malvidin 3,5-diglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3,5-diglucoside can be found in bilberry, carrot, common bean, and wild carrot, which makes malvidin 3,5-diglucoside a potential biomarker for the consumption of these food products. Malvin reacts in the presence of H2O2 to form malvone. The ortho-benzoyloxyphenylacetic acid esters reaction product is dependant of the pH: it is obtained under acidic conditions whereas under neutral conditions, the reaction product is the 3-O-acyl-glucosyl-5-O-glucosyl-7-hydroxy coumarin .

Structure

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

  Mrv0541 02241221212D          

 47 50  0  0  1  0            999 V2000
   -4.2868   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7576    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.1299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.1299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.3674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.0000    0.0000 Cl  0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
 13 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 37 46  1  6  0  0  0
M  CHG  2  21   1  47  -1
M  END

HMDB0302848
     RDKit          3D
Malvidin 3,5-diglucoside
 82 85  0  0  0  0  0  0  0  0999 V2000
   -1.4237    6.9293    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    6.6513    0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    5.3785   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    4.3926    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    3.0861   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    2.1335   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.7138    0.1065 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.3460    2.0660    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.7315    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    2.0487    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    2.7150    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    0.6603    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.0055    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.3606    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -2.2084    0.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1072   -1.8158    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -2.5768    2.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0065   -1.7180    3.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314   -2.3886    3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633   -3.1838    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7203   -4.5652    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -2.5098   -0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6334   -1.3800   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -2.1644   -0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9462   -3.1517   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    0.6955    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.0394    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.7716   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.0723   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.6217   -0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4141   -1.7239    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -2.6210   -0.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6078   -3.6400    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -4.2932    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -3.4002   -1.3250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8355   -3.6704   -2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -2.5261   -2.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5946   -2.6129   -1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.1227   -1.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5160   -0.9677   -2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    2.8219   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    3.8385   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    3.5962   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    2.3793   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    5.1231   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007    6.1138   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
   -1.3662    8.0472    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    6.6844    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    6.4548    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    4.6052    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    3.8200    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    3.7081    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    0.1328    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -3.2465    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -3.4126    2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -1.5473    4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.7225    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -1.8564    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552   -3.1061    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -4.9232    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -3.2324   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -0.7239   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.2168   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -2.8794   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -1.0210    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.0477   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -2.1669   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322   -3.2239    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -4.4418    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -4.3468    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -4.3031   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -4.6126   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -2.8640   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -3.3499   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -0.4706   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -0.4105   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347    1.8572   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    2.5042   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    1.8726   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    1.7286   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431    5.9700   -1.4767 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
 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
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 28  6  1  0
 39 30  1  0
 26  8  1  0
 24 15  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 15 55  1  1
 17 56  1  1
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  6
 23 63  1  0
 24 64  1  6
 25 65  1  0
 27 66  1  0
 30 67  1  6
 32 68  1  6
 33 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 37 74  1  6
 38 75  1  0
 39 76  1  6
 40 77  1  0
 41 78  1  0
 44 79  1  0
 44 80  1  0
 44 81  1  0
 46 82  1  0
M  CHG  2   7   1  47  -1
M  END

  Mrv0541 02241221212D          

 47 50  0  0  1  0            999 V2000
   -4.2868   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7576    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.1299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.1299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.3674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.0000    0.0000 Cl  0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
 13 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 37 46  1  6  0  0  0
M  CHG  2  21   1  47  -1
M  END
> <DATABASE_ID>
HMDB0302848

> <DATABASE_NAME>
hmdb

> <SMILES>
[Cl-].COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1

> <INCHI_KEY>
RHKJIVJBQJXLBY-FTIBDFQESA-N

> <FORMULA>
C29H35ClO17

> <MOLECULAR_WEIGHT>
691.031

> <EXACT_MASS>
690.156277401

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
63.201536849126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.497300000000001

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.875495921955045

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.642099450990851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

> <JCHEM_POLAR_SURFACE_AREA>
270.81999999999994

> <JCHEM_REFRACTIVITY>
159.3474

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malvin chloride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302848
     RDKit          3D
Malvidin 3,5-diglucoside
 82 85  0  0  0  0  0  0  0  0999 V2000
   -1.4237    6.9293    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    6.6513    0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    5.3785   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    4.3926    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    3.0861   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    2.1335   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.7138    0.1065 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.3460    2.0660    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.7315    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    2.0487    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    2.7150    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    0.6603    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.0055    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.3606    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -2.2084    0.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1072   -1.8158    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -2.5768    2.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0065   -1.7180    3.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314   -2.3886    3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633   -3.1838    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7203   -4.5652    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -2.5098   -0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6334   -1.3800   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -2.1644   -0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1418    0.0394    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.7716   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.0723   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.6217   -0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4141   -1.7239    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -2.6210   -0.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6078   -3.6400    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -4.2932    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -3.4002   -1.3250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8355   -3.6704   -2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -2.5261   -2.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5946   -2.6129   -1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.1227   -1.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5160   -0.9677   -2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    2.8219   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    3.8385   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    3.5962   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    2.3793   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    5.1231   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007    6.1138   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
   -1.3662    8.0472    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    6.6844    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    6.4548    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    4.6052    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    3.8200    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    3.7081    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    0.1328    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -3.2465    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -3.4126    2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -1.5473    4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.7225    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -1.8564    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552   -3.1061    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -4.9232    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -3.2324   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -0.7239   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.2168   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -2.8794   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -1.0210    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.0477   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -2.1669   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322   -3.2239    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -4.4418    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -4.3468    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -4.3031   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -4.6126   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -2.8640   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -3.3499   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -0.4706   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -0.4105   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347    1.8572   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    2.5042   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    1.8726   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    1.7286   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431    5.9700   -1.4767 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
 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
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 28  6  1  0
 39 30  1  0
 26  8  1  0
 24 15  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 15 55  1  1
 17 56  1  1
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 22 62  1  6
 23 63  1  0
 24 64  1  6
 25 65  1  0
 27 66  1  0
 30 67  1  6
 32 68  1  6
 33 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 37 74  1  6
 38 75  1  0
 39 76  1  6
 40 77  1  0
 41 78  1  0
 44 79  1  0
 44 80  1  0
 44 81  1  0
 46 82  1  0
M  CHG  2   7   1  47  -1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.002  -3.281   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -2.511   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -3.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.511   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -4.821   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  -5.591   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.001  -7.131   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -7.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.201   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.511   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -3.281   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0       5.335  -3.281   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   1.339   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.649   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.419   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.649   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   2.109   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   1.339   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002   1.339   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -0.201   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002   4.419   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   5.959   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   4.419   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667  -0.201   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667   1.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   2.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   3.649   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   4.419   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   3.649   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334   2.109   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   4.419   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334   3.649   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   5.959   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   4.419   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.335   1.339   0.000  0.00  0.00           O+0
HETATM   47 Cl   UNK     0      12.182   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   21                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   12                                                       
CONECT   22   18                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
CONECT   35   13   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0302848
HETATM    1  C1  UNL     1      -1.424   6.929   1.166  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.590   6.651   0.447  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.798   5.379  -0.049  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.865   4.393   0.163  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.024   3.086  -0.317  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.944   2.134  -0.116  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.243   2.714   0.106  1.00  0.00           O1+
HETATM    8  C6  UNL     1       1.346   2.066   0.312  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.550   2.732   0.538  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.720   2.049   0.756  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.922   2.715   0.983  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.716   0.660   0.754  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.520   0.005   0.529  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.427  -1.361   0.510  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.530  -2.208   0.747  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.107  -1.816   1.944  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.180  -2.577   2.343  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.007  -1.718   3.295  1.00  0.00           C  
HETATM   19  O6  UNL     1       7.131  -2.389   3.763  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.963  -3.184   1.239  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.720  -4.565   1.151  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.812  -2.510  -0.084  1.00  0.00           C  
HETATM   23  O8  UNL     1       6.633  -1.380  -0.206  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.410  -2.164  -0.447  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.946  -3.152  -1.352  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.323   0.696   0.306  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.142   0.039   0.086  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.058   0.772  -0.135  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.133   0.072  -0.324  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.202  -0.622  -0.512  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.414  -1.724   0.348  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.341  -2.621  -0.117  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.608  -3.640   0.971  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.417  -4.293   1.284  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.805  -3.400  -1.325  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.835  -3.670  -2.203  1.00  0.00           O  
HETATM   37  C24 UNL     1      -2.762  -2.526  -2.008  1.00  0.00           C  
HETATM   38  O14 UNL     1      -1.595  -2.613  -1.262  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.262  -1.123  -1.975  1.00  0.00           C  
HETATM   40  O15 UNL     1      -4.516  -0.968  -2.530  1.00  0.00           O  
HETATM   41  C26 UNL     1      -3.164   2.822  -1.019  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.110   3.838  -1.228  1.00  0.00           C  
HETATM   43  O16 UNL     1      -5.266   3.596  -1.931  1.00  0.00           O  
HETATM   44  C28 UNL     1      -5.669   2.379  -2.492  1.00  0.00           C  
HETATM   45  C29 UNL     1      -3.943   5.123  -0.751  1.00  0.00           C  
HETATM   46  O17 UNL     1      -4.901   6.114  -0.974  1.00  0.00           O  
HETATM   47 CL1  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM   48  H1  UNL     1      -1.366   8.047   1.309  1.00  0.00           H  
HETATM   49  H2  UNL     1      -0.496   6.684   0.597  1.00  0.00           H  
HETATM   50  H3  UNL     1      -1.426   6.455   2.164  1.00  0.00           H  
HETATM   51  H4  UNL     1      -0.960   4.605   0.724  1.00  0.00           H  
HETATM   52  H5  UNL     1       2.517   3.820   0.534  1.00  0.00           H  
HETATM   53  H6  UNL     1       4.991   3.708   0.998  1.00  0.00           H  
HETATM   54  H7  UNL     1       4.654   0.133   0.924  1.00  0.00           H  
HETATM   55  H8  UNL     1       3.097  -3.247   0.842  1.00  0.00           H  
HETATM   56  H9  UNL     1       4.774  -3.413   2.981  1.00  0.00           H  
HETATM   57  H10 UNL     1       5.340  -1.547   4.187  1.00  0.00           H  
HETATM   58  H11 UNL     1       6.236  -0.722   2.890  1.00  0.00           H  
HETATM   59  H12 UNL     1       7.915  -1.856   3.460  1.00  0.00           H  
HETATM   60  H13 UNL     1       7.055  -3.106   1.524  1.00  0.00           H  
HETATM   61  H14 UNL     1       6.363  -4.923   0.474  1.00  0.00           H  
HETATM   62  H15 UNL     1       6.238  -3.232  -0.845  1.00  0.00           H  
HETATM   63  H16 UNL     1       6.141  -0.724  -0.751  1.00  0.00           H  
HETATM   64  H17 UNL     1       4.326  -1.217  -1.028  1.00  0.00           H  
HETATM   65  H18 UNL     1       4.169  -2.879  -2.290  1.00  0.00           H  
HETATM   66  H19 UNL     1       0.162  -1.021   0.090  1.00  0.00           H  
HETATM   67  H20 UNL     1      -4.193  -0.048  -0.434  1.00  0.00           H  
HETATM   68  H21 UNL     1      -5.339  -2.167  -0.340  1.00  0.00           H  
HETATM   69  H22 UNL     1      -5.132  -3.224   1.844  1.00  0.00           H  
HETATM   70  H23 UNL     1      -5.290  -4.442   0.563  1.00  0.00           H  
HETATM   71  H24 UNL     1      -3.357  -4.347   2.291  1.00  0.00           H  
HETATM   72  H25 UNL     1      -3.317  -4.303  -0.926  1.00  0.00           H  
HETATM   73  H26 UNL     1      -5.102  -4.613  -2.180  1.00  0.00           H  
HETATM   74  H27 UNL     1      -2.547  -2.864  -3.042  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.043  -3.350  -1.604  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.575  -0.471  -2.561  1.00  0.00           H  
HETATM   77  H30 UNL     1      -5.052  -0.411  -1.934  1.00  0.00           H  
HETATM   78  H31 UNL     1      -3.335   1.857  -1.447  1.00  0.00           H  
HETATM   79  H32 UNL     1      -6.490   2.504  -3.235  1.00  0.00           H  
HETATM   80  H33 UNL     1      -4.850   1.873  -3.008  1.00  0.00           H  
HETATM   81  H34 UNL     1      -6.069   1.729  -1.676  1.00  0.00           H  
HETATM   82  H35 UNL     1      -5.743   5.970  -1.477  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   51
CONECT    5    6   41   41
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   52
CONECT   10   11   12   12
CONECT   11   53
CONECT   12   13   54
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   55
CONECT   16   17
CONECT   17   18   20   56
CONECT   18   19   57   58
CONECT   19   59
CONECT   20   21   22   60
CONECT   21   61
CONECT   22   23   24   62
CONECT   23   63
CONECT   24   25   64
CONECT   25   65
CONECT   26   27
CONECT   27   28   28   66
CONECT   28   29
CONECT   29   30
CONECT   30   31   39   67
CONECT   31   32
CONECT   32   33   35   68
CONECT   33   34   69   70
CONECT   34   71
CONECT   35   36   37   72
CONECT   36   73
CONECT   37   38   39   74
CONECT   38   75
CONECT   39   40   76
CONECT   40   77
CONECT   41   42   78
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   79   80   81
CONECT   45   46
CONECT   46   82
END

HMDB0302848
     RDKit          3D
Malvidin 3,5-diglucoside
 82 85  0  0  0  0  0  0  0  0999 V2000
   -1.4237    6.9293    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    6.6513    0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    5.3785   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    4.3926    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    3.0861   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    2.1335   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.7138    0.1065 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.3460    2.0660    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.7315    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    2.0487    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    2.7150    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    0.6603    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.0055    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.3606    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -2.2084    0.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1072   -1.8158    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -2.5768    2.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0065   -1.7180    3.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314   -2.3886    3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633   -3.1838    1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7203   -4.5652    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -2.5098   -0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6334   -1.3800   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -2.1644   -0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9462   -3.1517   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    0.6955    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.0394    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.7716   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.0723   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.6217   -0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4141   -1.7239    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -2.6210   -0.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6078   -3.6400    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -4.2932    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -3.4002   -1.3250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8355   -3.6704   -2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -2.5261   -2.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5946   -2.6129   -1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.1227   -1.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5160   -0.9677   -2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    2.8219   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    3.8385   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    3.5962   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    2.3793   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    5.1231   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007    6.1138   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
   -1.3662    8.0472    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    6.6844    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    6.4548    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    4.6052    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    3.8200    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    3.7081    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    0.1328    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -3.2465    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -3.4126    2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -1.5473    4.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.7225    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -1.8564    3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552   -3.1061    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -4.9232    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -3.2324   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -0.7239   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.2168   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -2.8794   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -1.0210    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.0477   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -2.1669   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322   -3.2239    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897   -4.4418    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -4.3468    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -4.3031   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -4.6126   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -2.8640   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -3.3499   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -0.4706   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -0.4105   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347    1.8572   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    2.5042   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    1.8726   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    1.7286   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431    5.9700   -1.4767 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
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 41 78  1  0
 44 79  1  0
 44 80  1  0
 44 81  1  0
 46 82  1  0
M  CHG  2   7   1  47  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Malvidin 3,5-diglucoside	MeSH
Malvin	MeSH

Chemical Formula

C₂₉H₃₅ClO₁₇

Average Molecular Weight

691.031

Monoisotopic Molecular Weight

690.156277401

IUPAC Name

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium chloride

Traditional Name

malvin chloride

CAS Registry Number

Not Available

SMILES

[Cl-].COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1

InChI Key

RHKJIVJBQJXLBY-FTIBDFQESA-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-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Benzopyran
1-benzopyran
Methoxyphenol
Dimethoxybenzene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Organic zwitterion
Hydrocarbon derivative
Organic oxygen compound
Organic salt
Organic chloride salt
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302848)

Food

Pulse

Bean

Common bean (FooDB: FOOD00134)

Fruit

Berry

Bilberry (FooDB: FOOD00193)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.01	ALOGPS
logP	-2.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	270.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.35 m³·mol⁻¹	ChemAxon
Polarizability	63.2 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
AllCCS	[M+H]+	256.194	32859911
AllCCS	[M+H-H2O]+	255.485	32859911
AllCCS	[M+Na]+	256.978	32859911
AllCCS	[M+NH4]+	256.809	32859911
AllCCS	[M-H]-	247.466	32859911
AllCCS	[M+Na-2H]-	250.597	32859911
AllCCS	[M+HCOO]-	254.151	32859911
DeepCCS	[M+H]+	231.958	30932474
DeepCCS	[M-H]-	230.234	30932474
DeepCCS	[M-2H]-	264.284	30932474
DeepCCS	[M+Na]+	238.281	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 - Malvidin 3,5-diglucoside 10V, Positive-QTOF	splash10-0006-0000009000-4d481957bc6bea1e342a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3,5-diglucoside 20V, Positive-QTOF	splash10-0006-0000009000-4d481957bc6bea1e342a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3,5-diglucoside 40V, Positive-QTOF	splash10-0006-0000009000-4d481957bc6bea1e342a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3,5-diglucoside 10V, Negative-QTOF	splash10-000i-0000009000-eafb62231f678b20b3ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3,5-diglucoside 20V, Negative-QTOF	splash10-000i-0000009000-eafb62231f678b20b3ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3,5-diglucoside 40V, Negative-QTOF	splash10-000i-0000009000-eafb62231f678b20b3ef	2016-08-03	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

FDB006531

KNApSAcK ID

C00016751

Chemspider ID

16498815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319251

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 Malvidin 3,5-diglucoside (HMDB0302848)

MOL for HMDB0302848 (Malvidin 3,5-diglucoside)

3D MOL for HMDB0302848 (Malvidin 3,5-diglucoside)

3D SDF for HMDB0302848 (Malvidin 3,5-diglucoside)

3D-SDF for HMDB0302848 (Malvidin 3,5-diglucoside)

PDB for HMDB0302848 (Malvidin 3,5-diglucoside)

3D PDB for HMDB0302848 (Malvidin 3,5-diglucoside)

SMILES for HMDB0302848 (Malvidin 3,5-diglucoside)

INCHI for HMDB0302848 (Malvidin 3,5-diglucoside)

Structure for HMDB0302848 (Malvidin 3,5-diglucoside)

3D Structure for HMDB0302848 (Malvidin 3,5-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra