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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:44 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030096

Secondary Accession Numbers

HMDB30096

Metabolite Identification

Common Name

Cyanidin 3-(3'',6''-dimalonylglucoside)

Description

Cyanidin 3-(dimalonylglucoside) is found in corn. Cyanidin 3-(dimalonylglucoside) is isolated from Coleostephus myconis [CCD].

Structure

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


  Mrv0541 02241220482D          

 44 47  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9453   -3.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6598   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
 17 19  1  0  0  0  0
 27  9  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 36 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 38  2  0  0  0  0
 29 40  1  0  0  0  0
 42 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  2  0  0  0  0
M  CHG  1   3   1
M  END

HMDB0030096
     RDKit          3D
Cyanidin 3-(3'',6''-dimalonylglucoside)
 69 72  0  0  0  0  0  0  0  0999 V2000
    5.1951   -4.8960   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -4.2186    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889   -4.8287    1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.7437    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -2.3866    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -2.6823   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -1.7291    1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.3642    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.4178    1.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7917   -0.2106    1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    0.3764    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2360    0.2255    0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.4865   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -1.1656   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.8752   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -2.5671   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -2.5587   -3.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -3.2704   -3.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -3.2851   -3.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -3.9838   -4.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -2.6095   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.8976   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.2534   -0.5302 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4270   -0.5407    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169    0.1096    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    0.8638    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    1.4515    3.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.2896    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    1.8689    4.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093    0.5234    2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668    0.3679    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720   -0.0414    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.8300    0.4517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1711    2.4575   -0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    1.8021    0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5075    3.1338    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    3.7344   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    3.0249   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    5.1316   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    5.4848   -2.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    4.6469   -3.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    6.7374   -2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    0.9320    1.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1004    0.9074    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -4.7444    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -2.2603    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204   -2.3823   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -2.2767    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.9284    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.8696    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.0841   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.1190   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.0917   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -3.7826   -4.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -3.4434   -4.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -2.6061   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    1.0714    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.0520    4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064    1.7162    4.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9031   -0.2079    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -0.6423    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    2.3574    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    2.2250   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    1.4039   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    5.8107   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    5.2499   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    7.5272   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.4180    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.7207   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 35 43  1  0
 43 44  1  0
 43  9  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 11 51  1  6
 14 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  1
 34 63  1  0
 35 64  1  6
 39 65  1  0
 39 66  1  0
 42 67  1  0
 43 68  1  1
 44 69  1  0
M  CHG  1  23   1
M  END


  Mrv0541 02241220482D          

 44 47  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9453   -3.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6598   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
 17 19  1  0  0  0  0
 27  9  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 36 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 38  2  0  0  0  0
 29 40  1  0  0  0  0
 42 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0030096

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1

> <INCHI_KEY>
CXGHPQSURHQOBH-MQWSOPDOSA-O

> <FORMULA>
C27H25O17

> <MOLECULAR_WEIGHT>
621.4772

> <EXACT_MASS>
621.109174374

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04130329283365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.9639999999999981

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5987296171989565

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9949067042777644

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6639033865765542

> <JCHEM_POLAR_SURFACE_AREA>
280.17999999999995

> <JCHEM_REFRACTIVITY>
147.24870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030096
     RDKit          3D
Cyanidin 3-(3'',6''-dimalonylglucoside)
 69 72  0  0  0  0  0  0  0  0999 V2000
    5.1951   -4.8960   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -4.2186    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889   -4.8287    1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.7437    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -2.3866    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -2.6823   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -1.7291    1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.3642    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.4178    1.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7917   -0.2106    1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    0.3764    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2360    0.2255    0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.4865   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -1.1656   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.8752   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -2.5671   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -2.5587   -3.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -3.2704   -3.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -3.2851   -3.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -3.9838   -4.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -2.6095   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.8976   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.2534   -0.5302 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4270   -0.5407    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169    0.1096    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    0.8638    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    1.4515    3.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.2896    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    1.8689    4.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093    0.5234    2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668    0.3679    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720   -0.0414    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.8300    0.4517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1711    2.4575   -0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    1.8021    0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5075    3.1338    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    3.7344   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    3.0249   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    5.1316   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    5.4848   -2.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    4.6469   -3.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    6.7374   -2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    0.9320    1.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1004    0.9074    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -4.7444    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -2.2603    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204   -2.3823   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -2.2767    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.9284    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.8696    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.0841   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.1190   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.0917   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -3.7826   -4.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -3.4434   -4.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -2.6061   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    1.0714    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.0520    4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064    1.7162    4.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9031   -0.2079    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -0.6423    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    2.3574    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    2.2250   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    1.4039   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    5.8107   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    5.2499   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    7.5272   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.4180    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.7207   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 35 43  1  0
 43 44  1  0
 43  9  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 11 51  1  6
 14 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  1
 34 63  1  0
 35 64  1  6
 39 65  1  0
 39 66  1  0
 42 67  1  0
 43 68  1  1
 44 69  1  0
M  CHG  1  23   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       0.430   0.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.765   0.789   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.866   0.789   0.000  0.00  0.00           O+1
HETATM    4  C   UNK     0       0.430  -1.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.112   0.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.765   2.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.194   0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.866  -2.265   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.765  -2.265   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.440   0.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.112   3.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.194  -1.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.555   0.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.440   2.342   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.762   0.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.555  -2.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.889   0.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.781   3.112   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.889  -1.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.555  -3.812   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.224   0.789   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.431  -4.575   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.431  -6.115   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.765  -6.885   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.098  -6.115   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.098  -4.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.765  -3.805   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.432  -3.805   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.432  -6.885   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.765  -8.425   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.903  -6.885   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.903  -8.425   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.237  -8.425   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.904  -9.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.570  -8.425   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.236  -9.195   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.904 -10.735   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.236 -10.735   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.767  -6.885   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.766  -6.115   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.099  -6.885   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.433  -6.115   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.766  -4.575   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.433  -4.575   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   12                                                       
CONECT    9    4   27                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16    8                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18   11                                                  
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   14                                                            
CONECT   19   16   17                                                       
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27    9   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25   40                                                       
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   36                                                       
CONECT   33   34                                                            
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   32   35   38                                                  
CONECT   37   34                                                            
CONECT   38   36                                                            
CONECT   39   42                                                            
CONECT   40   29   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   39   41   44                                                  
CONECT   43   40                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0030096
HETATM    1  O1  UNL     1       5.195  -4.896  -0.161  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.956  -4.219   0.571  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.889  -4.829   1.388  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.856  -2.744   0.570  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.394  -2.387   0.720  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.587  -2.682  -0.162  1.00  0.00           O  
HETATM    7  O4  UNL     1       4.044  -1.729   1.883  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.724  -1.364   2.128  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.121  -0.418   1.123  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.792  -0.211   1.575  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.107   0.376   0.482  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.236   0.225   0.681  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.108  -0.486  -0.087  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.670  -1.166  -1.236  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.556  -1.875  -1.995  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.189  -2.567  -3.135  1.00  0.00           C  
HETATM   17  O7  UNL     1      -0.876  -2.559  -3.549  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.160  -3.270  -3.854  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.465  -3.285  -3.448  1.00  0.00           C  
HETATM   20  O8  UNL     1      -5.429  -3.984  -4.163  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.833  -2.610  -2.331  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.891  -1.898  -1.590  1.00  0.00           C  
HETATM   23  O9  UNL     1      -4.217  -1.253  -0.530  1.00  0.00           O1+
HETATM   24  C15 UNL     1      -3.427  -0.541   0.265  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.017   0.110   1.425  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.316   0.864   2.311  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.946   1.452   3.420  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.293   1.290   3.656  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.920   1.869   4.755  1.00  0.00           O  
HETATM   30  C20 UNL     1      -6.009   0.523   2.756  1.00  0.00           C  
HETATM   31  O11 UNL     1      -7.367   0.368   3.003  1.00  0.00           O  
HETATM   32  C21 UNL     1      -5.372  -0.041   1.678  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.573   1.830   0.452  1.00  0.00           C  
HETATM   34  O12 UNL     1      -0.171   2.458  -0.562  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.042   1.802   0.088  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.508   3.134   0.125  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.970   3.734  -1.043  1.00  0.00           C  
HETATM   38  O14 UNL     1       2.933   3.025  -2.094  1.00  0.00           O  
HETATM   39  C25 UNL     1       3.482   5.132  -1.077  1.00  0.00           C  
HETATM   40  C26 UNL     1       3.886   5.485  -2.441  1.00  0.00           C  
HETATM   41  O15 UNL     1       3.734   4.647  -3.369  1.00  0.00           O  
HETATM   42  O16 UNL     1       4.438   6.737  -2.726  1.00  0.00           O  
HETATM   43  C27 UNL     1       2.762   0.932   1.097  1.00  0.00           C  
HETATM   44  O17 UNL     1       4.100   0.907   0.788  1.00  0.00           O  
HETATM   45  H1  UNL     1       7.880  -4.744   1.290  1.00  0.00           H  
HETATM   46  H2  UNL     1       6.461  -2.260   1.341  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.120  -2.382  -0.454  1.00  0.00           H  
HETATM   48  H4  UNL     1       2.058  -2.277   2.219  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.670  -0.928   3.174  1.00  0.00           H  
HETATM   50  H6  UNL     1       2.125  -0.870   0.113  1.00  0.00           H  
HETATM   51  H7  UNL     1       0.537  -0.084  -0.419  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.638  -1.119  -1.504  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.122  -2.092  -3.105  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.806  -3.783  -4.726  1.00  0.00           H  
HETATM   55  H11 UNL     1      -5.892  -3.443  -4.899  1.00  0.00           H  
HETATM   56  H12 UNL     1      -5.852  -2.606  -2.001  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.268   1.071   2.243  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.388   2.052   4.123  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.906   1.716   4.868  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.903  -0.208   2.336  1.00  0.00           H  
HETATM   61  H17 UNL     1      -5.950  -0.642   0.982  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.364   2.357   1.390  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.201   2.225  -1.461  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.115   1.404  -0.937  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.638   5.811  -0.759  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.265   5.250  -0.332  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.796   7.527  -2.793  1.00  0.00           H  
HETATM   68  H24 UNL     1       2.596   1.418   2.084  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.277   0.721  -0.160  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   48   49
CONECT    9   10   43   50
CONECT   10   11
CONECT   11   12   33   51
CONECT   12   13
CONECT   13   14   14   24
CONECT   14   15   52
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   17   53
CONECT   18   19   19   54
CONECT   19   20   21
CONECT   20   55
CONECT   21   22   22   56
CONECT   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   57
CONECT   27   28   28   58
CONECT   28   29   30
CONECT   29   59
CONECT   30   31   32   32
CONECT   31   60
CONECT   32   61
CONECT   33   34   35   62
CONECT   34   63
CONECT   35   36   43   64
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   65   66
CONECT   40   41   41   42
CONECT   42   67
CONECT   43   44   68
CONECT   44   69
END

HMDB0030096
     RDKit          3D
Cyanidin 3-(3'',6''-dimalonylglucoside)
 69 72  0  0  0  0  0  0  0  0999 V2000
    5.1951   -4.8960   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -4.2186    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889   -4.8287    1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.7437    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -2.3866    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -2.6823   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -1.7291    1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.3642    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.4178    1.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7917   -0.2106    1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    0.3764    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2360    0.2255    0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.4865   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -1.1656   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.8752   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -2.5671   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -2.5587   -3.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -3.2704   -3.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -3.2851   -3.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -3.9838   -4.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331   -2.6095   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.8976   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.2534   -0.5302 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.4270   -0.5407    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169    0.1096    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    0.8638    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    1.4515    3.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.2896    3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    1.8689    4.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093    0.5234    2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3668    0.3679    3.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720   -0.0414    1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.8300    0.4517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1711    2.4575   -0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    1.8021    0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5075    3.1338    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    3.7344   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    3.0249   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    5.1316   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    5.4848   -2.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    4.6469   -3.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    6.7374   -2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    0.9320    1.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1004    0.9074    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -4.7444    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -2.2603    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204   -2.3823   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -2.2767    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.9284    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.8696    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.0841   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.1190   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.0917   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -3.7826   -4.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -3.4434   -4.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -2.6061   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    1.0714    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.0520    4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064    1.7162    4.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9031   -0.2079    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -0.6423    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    2.3574    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    2.2250   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    1.4039   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    5.8107   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    5.2499   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    7.5272   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.4180    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.7207   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 35 43  1  0
 43 44  1  0
 43  9  1  0
 24 13  1  0
 32 25  1  0
 22 15  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  6
 11 51  1  6
 14 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  1
 34 63  1  0
 35 64  1  6
 39 65  1  0
 39 66  1  0
 42 67  1  0
 43 68  1  1
 44 69  1  0
M  CHG  1  23   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3',4',5,7-Pentahydroxyflavylium(1+)	HMDB
3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside)	HMDB
Cyanidin 3-O-(3,6-di-O-malonyl-b-D-glucopyranoside)	HMDB

Chemical Formula

C₂₇H₂₅O₁₇

Average Molecular Weight

621.4772

Monoisotopic Molecular Weight

621.109174374

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

CAS Registry Number

171828-60-7

SMILES

O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1

InChI Key

CXGHPQSURHQOBH-MQWSOPDOSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Methoxyphenol
Benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
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: HMDB0030096)
Cytoplasm (HMDB: HMDB0030096)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030096)

Source

Endogenous

Plant

Poaceae (HMDB: HMDB0030096)
Plant (HMDB: HMDB0030096)

Exogenous

Food

Food (HMDB: HMDB0030096)

Herb and spice

Herb

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Not Available

Nutrient (HMDB: HMDB0030096)

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	0.25 g/L	ALOGPS
logP	1.2	ALOGPS
logP	0.96	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	280.18 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.25 m³·mol⁻¹	ChemAxon
Polarizability	57.04 Å³	ChemAxon
Number of Rings	4	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]+	233.538	30932474
DeepCCS	[M-H]-	231.767	30932474
DeepCCS	[M-2H]-	265.8	30932474
DeepCCS	[M+Na]+	239.677	30932474
AllCCS	[M+H]+	231.2	32859911
AllCCS	[M+H-H2O]+	230.0	32859911
AllCCS	[M+NH4]+	232.2	32859911
AllCCS	[M+Na]+	232.5	32859911
AllCCS	[M-H]-	230.6	32859911
AllCCS	[M+Na-2H]-	232.6	32859911
AllCCS	[M+HCOO]-	234.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(3'',6''-dimalonylglucoside)	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O	8528.5	Standard polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside)	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O	4540.9	Standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside)	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O	5442.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-(3'',6''-dimalonylglucoside),1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1OC(=O)CC(=O)O	5240.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5169.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5243.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C=C12	5211.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)=CC=C1O	5197.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O	5190.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]1OC(=O)CC(=O)O	5256.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5164.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O[Si](C)(C)C	5087.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4954.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4957.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5087.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O[Si](C)(C)C)[C@@H]1O	4954.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5065.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5018.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5133.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	5027.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	5035.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O	5011.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O)C=C12	5103.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)=CC=C1O	5014.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #21	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4997.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C)C=C12	5113.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #23	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4946.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C)=CC=C1O	5097.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O[Si](C)(C)C	5080.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #26	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4943.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C)C=C1O	5091.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #28	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5078.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5125.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O	5085.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O)=CC=C1O	5090.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1OC(=O)CC(=O)O	5175.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C	5077.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5004.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5024.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O[Si](C)(C)C	4951.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C	4939.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C)C=C12	5069.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C	4975.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5100.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4960.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4964.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #16	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C	4896.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C)C=C1O	5049.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O[Si](C)(C)C	5011.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #19	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C	4899.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O[Si](C)(C)C	4985.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C)=CC=C1O	5048.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #21	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C	5064.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #22	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4881.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #23	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4804.4	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #24	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4809.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #25	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4947.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #26	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O[Si](C)(C)C)[C@@H]1O	4803.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #27	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4839.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #28	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4846.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #29	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4981.4	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O[Si](C)(C)C	4908.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #30	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O[Si](C)(C)C)[C@@H]1O	4842.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #31	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4868.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #32	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4901.4	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #33	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O[Si](C)(C)C)[C@@H]1O	4755.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #34	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	4902.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #35	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O[Si](C)(C)C)[C@@H]1O	4763.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #36	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)CC(=O)O[Si](C)(C)C)[C@@H]1O	4923.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #37	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4871.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5000.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4885.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O[Si](C)(C)C	4910.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4890.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #41	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4973.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #42	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4829.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #43	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4836.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	4956.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4961.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	4937.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #47	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4794.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C)C=C1O	4927.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O[Si](C)(C)C	4910.4	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)CC(=O)O)[C@@H]1O[Si](C)(C)C	5071.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #50	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4800.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C)=CC=C1O	4929.4	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #52	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O[Si](C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4937.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #53	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4892.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #54	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4858.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5009.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #56	C[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	4889.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4930.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5001.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O	4929.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),3TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O)=CC=C1O	4931.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(=O)CC(=O)O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1OC(=O)CC(=O)O	5470.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5451.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5451.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C=C12	5417.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)=CC=C1O	5413.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O	5411.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]1OC(=O)CC(=O)O	5481.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5441.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	5542.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5406.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5400.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5539.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	5452.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5466.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5469.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5553.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	5432.3	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	5430.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O	5396.6	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O)C=C12	5508.5	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)=CC=C1O	5392.4	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5423.9	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C12	5510.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5382.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	5478.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	5461.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5389.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)CC(=O)O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	5486.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O	5525.0	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	5550.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O)C=C1O	5484.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC(=O)O)[C@H]2O)=CC=C1O	5477.1	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)CC(=O)O	5603.7	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)O[C@H](COC(=O)CC(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	5525.2	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5442.8	Semi standard non polar	33892256
Cyanidin 3-(3'',6''-dimalonylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O	5485.0	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 - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g6r-3533591000-fae0d4e7d7e6f7aa493a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-002s-3031293000-9910c3988b9178218545	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	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 - Cyanidin 3-(3'',6''-dimalonylglucoside) 10V, Positive-QTOF	splash10-00fr-0000009000-95dc6217e2703db92b37	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) 20V, Positive-QTOF	splash10-004i-0000049000-9fb1d6d3ca68eb8dca0b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) 40V, Positive-QTOF	splash10-08ic-9722054000-dcf61ed55a7b32238971	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) 10V, Negative-QTOF	splash10-00di-1000009000-2a858f3aac4712f9312d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) 20V, Negative-QTOF	splash10-0ab9-9300027000-2597f09f3a07b044ddb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) 40V, Negative-QTOF	splash10-0pb9-9610000000-a2730eaa857452549d99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) 10V, Positive-QTOF	splash10-0v70-0020196000-7548f93dd870d745fc49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) 20V, Positive-QTOF	splash10-000i-0190272000-5269ff700717c2a1b802	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(3'',6''-dimalonylglucoside) 40V, Positive-QTOF	splash10-0079-9080130000-bf755f042ddd111c03c1	2021-09-22	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

FDB002754

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

5488811

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 Cyanidin 3-(3'',6''-dimalonylglucoside) (HMDB0030096)

MOL for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

3D MOL for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

3D SDF for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

3D-SDF for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

PDB for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

3D PDB for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

SMILES for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

INCHI for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

Structure for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

3D Structure for HMDB0030096 (Cyanidin 3-(3'',6''-dimalonylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra