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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:29:39 UTC

Update Date

2021-09-23 05:29:40 UTC

HMDB ID

HMDB0301990

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside

Description

[3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7H-chromen-7-ylidene][(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxidanium belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on [3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7H-chromen-7-ylidene][(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxidanium.

Structure

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


  Mrv0541 02241221332D          

 60 65  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
    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
    4.5260    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    2.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2405    2.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5260    3.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8116    2.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8116    2.0796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0971    3.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550    3.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -1.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    1.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8093    0.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3968   -0.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5718   -0.2917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1593    0.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1593   -1.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8093   -1.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8093    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718   -0.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2843   -1.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8718   -1.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0468   -1.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6343   -1.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6343   -2.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843   -2.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1093   -1.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1093    0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    4.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    2.5662    0.0000 C   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
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
  8 11  2  0  0  0  0
 10 13  1  0  0  0  0
 16 18  1  0  0  0  0
 26 17  1  1  0  0  0
 21 22  1  0  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
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
  4 32  1  0  0  0  0
 38 20  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 40  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 58 43  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 58 60  2  0  0  0  0
M  CHG  1   3   1
M  END

HMDB0301990
     RDKit          3D
Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside
107112  0  0  0  0  0  0  0  0999 V2000
   -8.4131   -4.7407   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730   -3.5795   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486   -2.4680   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -3.4728   -2.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077   -2.5641   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083   -3.0647   -3.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990   -1.2285   -2.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -0.3554   -2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.7871   -1.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0184    0.0788   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -0.4795    0.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9745   -0.1692    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.0793    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.4440    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -3.3289    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -4.7132    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.8798    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.7022    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -3.1237   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -3.9764   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -1.7741    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.0920   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.3145   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    1.0187   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202    0.3781   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.1658   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425    0.8310   -0.1137 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6051    1.3846    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7586    0.6719    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5841    1.4429    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8817    1.5546    3.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    0.4526   -0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3869   -0.8432   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679    1.4157   -1.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6791    2.6919   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757    1.4189   -1.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3189    0.5786   -2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -0.9875   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6369   -1.7366   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.6791   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -1.0366    0.0430 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.4631   -1.5209    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -0.6415    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.0598    1.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8532   -0.8406    2.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    0.2113    1.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6882    1.5150    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551    2.2045    1.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7233    2.4119    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9922    3.7167    0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0171    3.7388   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057    5.0629   -0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806    4.4778    0.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2163    5.7543   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    4.5632    1.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4953    4.6539    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    3.4582    2.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9090    3.8523    3.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -0.8120    0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7681   -2.0740    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7292   -4.8586    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0497   -5.6288   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9058   -2.4755   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9222   -3.1232   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8298   -4.5014   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008   -4.1048   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -2.4121   -3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.4061   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    0.6812   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.7759   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -1.5603    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -2.8677    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -5.1387    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -4.7656    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -4.9725   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    2.1097   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966   -0.2383   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6052   -0.3353    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5516    0.9735    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706    2.4744    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533    2.3208    3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6153    0.5368    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5990   -1.5309    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    1.0009   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582    3.3347   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2732    2.4276   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6460   -0.3334   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737   -2.7310   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517   -2.7530   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    0.4283    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.0122    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -0.8137    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -0.0130    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    1.5327    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846    4.2606    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6089    3.1988   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9138    3.2091   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2596    5.2155   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    3.9655   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    6.4433   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    5.5249    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    4.5439    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    3.2649    2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    3.1421    3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570   -0.6912   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075   -2.2949    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  2  0
 21 41  2  0
 41 42  1  0
 42 43  2  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 46 59  1  0
 59 60  1  0
 59  9  1  0
 43 13  1  0
 57 48  1  0
 42 17  1  0
 40 22  1  0
 36 27  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  6 66  1  0
  6 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  6
 11 71  1  6
 14 72  1  0
 16 73  1  0
 18 74  1  0
 20 75  1  0
 23 76  1  0
 24 77  1  0
 27 78  1  1
 29 79  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  1
 33 84  1  0
 34 85  1  6
 35 86  1  0
 36 87  1  6
 37 88  1  0
 39 89  1  0
 40 90  1  0
 43 91  1  0
 44 92  1  1
 45 93  1  0
 46 94  1  1
 48 95  1  1
 50 96  1  1
 51 97  1  0
 51 98  1  0
 52 99  1  0
 53100  1  6
 54101  1  0
 55102  1  1
 56103  1  0
 57104  1  1
 58105  1  0
 59106  1  6
 60107  1  0
M  CHG  1  41   1
M  END


  Mrv0541 02241221332D          

 60 65  0  0  0  0            999 V2000
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    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
    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
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    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
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    4.5260    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8116    2.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0971    3.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6694    2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -1.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6343    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0468   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718   -0.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.8718   -1.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0468   -1.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6343   -1.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6343   -2.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843   -2.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1093   -1.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1093    0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8718    2.5662    0.0000 C   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
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
  8 11  2  0  0  0  0
 10 13  1  0  0  0  0
 16 18  1  0  0  0  0
 26 17  1  1  0  0  0
 21 22  1  0  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
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
  4 32  1  0  0  0  0
 38 20  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 40  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 58 43  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 58 60  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0301990

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=C)CC(O)=C)O[C@@H](OC3=CC4=[O+]C(=C(O)C=C4C(O)=C3)C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)54-16-7-18(42)17-9-20(44)34(55-22(17)8-16)15-3-4-21(19(43)6-15)56-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3-,41,42,43,44)/p+1/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
SETBQKBFKLYAIX-AVFAFASWSA-O

> <FORMULA>
C38H47O22

> <MOLECULAR_WEIGHT>
855.7666

> <EXACT_MASS>
855.255898188

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
82.26879444198477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-4.2341000000000015

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.906872292164639

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.99269333882107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789477937506376

> <JCHEM_POLAR_SURFACE_AREA>
360.97

> <JCHEM_REFRACTIVITY>
206.2495

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301990
     RDKit          3D
Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside
107112  0  0  0  0  0  0  0  0999 V2000
   -8.4131   -4.7407   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730   -3.5795   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486   -2.4680   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -3.4728   -2.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077   -2.5641   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083   -3.0647   -3.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990   -1.2285   -2.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -0.3554   -2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.7871   -1.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0184    0.0788   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -0.4795    0.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9745   -0.1692    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.0793    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.4440    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -3.3289    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -4.7132    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.8798    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.7022    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -3.1237   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -3.9764   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -1.7741    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.0920   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.3145   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    1.0187   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202    0.3781   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.1658   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425    0.8310   -0.1137 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6051    1.3846    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7586    0.6719    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5841    1.4429    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8817    1.5546    3.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    0.4526   -0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3869   -0.8432   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679    1.4157   -1.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6791    2.6919   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757    1.4189   -1.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3189    0.5786   -2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -0.9875   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6369   -1.7366   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.6791   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -1.0366    0.0430 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.4631   -1.5209    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -0.6415    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.0598    1.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8532   -0.8406    2.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    0.2113    1.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6882    1.5150    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551    2.2045    1.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7233    2.4119    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9922    3.7167    0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0171    3.7388   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057    5.0629   -0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806    4.4778    0.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2163    5.7543   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    4.5632    1.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4953    4.6539    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    3.4582    2.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9090    3.8523    3.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -0.8120    0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7681   -2.0740    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7292   -4.8586    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0497   -5.6288   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9058   -2.4755   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9222   -3.1232   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8298   -4.5014   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008   -4.1048   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -2.4121   -3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.4061   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    0.6812   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.7759   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -1.5603    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -2.8677    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -5.1387    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -4.7656    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -4.9725   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    2.1097   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966   -0.2383   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6052   -0.3353    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5516    0.9735    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706    2.4744    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533    2.3208    3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6153    0.5368    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5990   -1.5309    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    1.0009   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582    3.3347   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2732    2.4276   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6460   -0.3334   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737   -2.7310   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517   -2.7530   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    0.4283    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.0122    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -0.8137    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -0.0130    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    1.5327    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846    4.2606    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6089    3.1988   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9138    3.2091   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2596    5.2155   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    3.9655   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    6.4433   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    5.5249    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    4.5439    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    3.2649    2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    3.1421    3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570   -0.6912   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075   -2.2949    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  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  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  2  0
 21 41  2  0
 41 42  1  0
 42 43  2  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 46 59  1  0
 59 60  1  0
 59  9  1  0
 43 13  1  0
 57 48  1  0
 42 17  1  0
 40 22  1  0
 36 27  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  6 66  1  0
  6 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  6
 11 71  1  6
 14 72  1  0
 16 73  1  0
 18 74  1  0
 20 75  1  0
 23 76  1  0
 24 77  1  0
 27 78  1  1
 29 79  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  1
 33 84  1  0
 34 85  1  6
 35 86  1  0
 36 87  1  6
 37 88  1  0
 39 89  1  0
 40 90  1  0
 43 91  1  0
 44 92  1  1
 45 93  1  0
 46 94  1  1
 48 95  1  1
 50 96  1  1
 51 97  1  0
 51 98  1  0
 52 99  1  0
 53100  1  6
 54101  1  0
 55102  1  1
 56103  1  0
 57104  1  1
 58105  1  0
 59106  1  6
 60107  1  0
M  CHG  1  41   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  C   UNK     0       4.440   0.789   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.112   3.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.194  -1.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.555   0.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.440   2.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.762   0.006   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.555  -2.265   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.889   0.051   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.781   3.112   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.889  -1.489   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.555  -3.812   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.224   0.789   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.449   3.112   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.782   3.882   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.782   5.422   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.449   6.192   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.115   5.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.115   3.882   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.781   6.192   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.449   7.732   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.116   6.192   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.116   3.112   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.450   3.882   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.770  -2.248   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.534   2.123   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.074   2.123   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.844   0.789   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.074  -0.545   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.534  -0.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.764   0.789   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.764  -1.878   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.844  -1.878   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.384   0.789   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.844   3.457   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.384   3.457   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.154  -0.545   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -14.694  -0.545   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.464  -1.878   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.694  -3.212   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.154  -3.212   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.384  -1.878   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.384  -4.546   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -15.464  -4.546   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -17.004  -1.878   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -15.464   0.789   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -17.004   0.789   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -12.384   8.791   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -13.154   7.458   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.384   6.124   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.154   4.790   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.694   7.458   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -14.694   4.790   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8   32                                                  
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11   12                                                  
CONECT    8    4   11                                                       
CONECT    9    5   13   14                                                  
CONECT   10    6   13                                                       
CONECT   11    7   15    8                                                  
CONECT   12    7   16                                                       
CONECT   13    9   17   10                                                  
CONECT   14    9                                                            
CONECT   15   11   18   19                                                  
CONECT   16   12   20   18                                                  
CONECT   17   13   26                                                       
CONECT   18   15   16                                                       
CONECT   19   15                                                            
CONECT   20   16   38                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   17   25   21                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
CONECT   32    4                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   20   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36   49                                                       
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42   58                                                       
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   40   48   44                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45   54                                                       
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   55   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   43   57   60                                                  
CONECT   59   56                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0301990
HETATM    1  C1  UNL     1      -8.413  -4.741  -0.582  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.473  -3.580  -1.202  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.949  -2.468  -0.534  1.00  0.00           O  
HETATM    4  C3  UNL     1      -8.035  -3.473  -2.602  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.908  -2.564  -2.838  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.808  -3.065  -3.370  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.999  -1.229  -2.513  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.928  -0.355  -2.268  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.108  -0.787  -1.104  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.018   0.079  -0.877  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.328  -0.479   0.233  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.975  -0.169   0.192  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.942  -1.079   0.148  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.111  -2.444   0.133  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.056  -3.329   0.089  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.247  -4.713   0.075  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.236  -2.880   0.058  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.320  -3.702   0.015  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.585  -3.124  -0.014  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.676  -3.976  -0.058  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.786  -1.774   0.000  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.072  -1.092  -0.027  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.090   0.314  -0.023  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.256   1.019  -0.045  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.520   0.378  -0.074  1.00  0.00           C  
HETATM   26  O7  UNL     1       8.630   1.166  -0.096  1.00  0.00           O  
HETATM   27  C20 UNL     1       9.943   0.831  -0.114  1.00  0.00           C  
HETATM   28  O8  UNL     1      10.605   1.385   1.019  1.00  0.00           O  
HETATM   29  C21 UNL     1      11.759   0.672   1.211  1.00  0.00           C  
HETATM   30  C22 UNL     1      12.584   1.443   2.240  1.00  0.00           C  
HETATM   31  O9  UNL     1      11.882   1.555   3.437  1.00  0.00           O  
HETATM   32  C23 UNL     1      12.519   0.453  -0.055  1.00  0.00           C  
HETATM   33  O10 UNL     1      12.387  -0.843  -0.569  1.00  0.00           O  
HETATM   34  C24 UNL     1      12.168   1.416  -1.149  1.00  0.00           C  
HETATM   35  O11 UNL     1      12.679   2.692  -0.922  1.00  0.00           O  
HETATM   36  C25 UNL     1      10.676   1.419  -1.342  1.00  0.00           C  
HETATM   37  O12 UNL     1      10.319   0.579  -2.410  1.00  0.00           O  
HETATM   38  C26 UNL     1       7.492  -0.987  -0.079  1.00  0.00           C  
HETATM   39  O13 UNL     1       8.637  -1.737  -0.106  1.00  0.00           O  
HETATM   40  C27 UNL     1       6.293  -1.679  -0.055  1.00  0.00           C  
HETATM   41  O14 UNL     1       2.675  -1.037   0.043  1.00  0.00           O1+
HETATM   42  C28 UNL     1       1.463  -1.521   0.071  1.00  0.00           C  
HETATM   43  C29 UNL     1       0.373  -0.641   0.116  1.00  0.00           C  
HETATM   44  C30 UNL     1      -4.000   0.060   1.494  1.00  0.00           C  
HETATM   45  O15 UNL     1      -3.853  -0.841   2.545  1.00  0.00           O  
HETATM   46  C31 UNL     1      -5.462   0.211   1.192  1.00  0.00           C  
HETATM   47  O16 UNL     1      -5.688   1.515   0.763  1.00  0.00           O  
HETATM   48  C32 UNL     1      -6.555   2.205   1.590  1.00  0.00           C  
HETATM   49  O17 UNL     1      -7.723   2.412   0.863  1.00  0.00           O  
HETATM   50  C33 UNL     1      -7.992   3.717   0.558  1.00  0.00           C  
HETATM   51  C34 UNL     1      -9.017   3.739  -0.563  1.00  0.00           C  
HETATM   52  O18 UNL     1      -9.306   5.063  -0.885  1.00  0.00           O  
HETATM   53  C35 UNL     1      -6.781   4.478   0.067  1.00  0.00           C  
HETATM   54  O19 UNL     1      -7.216   5.754  -0.287  1.00  0.00           O  
HETATM   55  C36 UNL     1      -5.810   4.563   1.204  1.00  0.00           C  
HETATM   56  O20 UNL     1      -4.495   4.654   0.754  1.00  0.00           O  
HETATM   57  C37 UNL     1      -6.017   3.458   2.182  1.00  0.00           C  
HETATM   58  O21 UNL     1      -6.909   3.852   3.201  1.00  0.00           O  
HETATM   59  C38 UNL     1      -5.892  -0.812   0.190  1.00  0.00           C  
HETATM   60  O22 UNL     1      -5.768  -2.074   0.763  1.00  0.00           O  
HETATM   61  H1  UNL     1      -8.729  -4.859   0.455  1.00  0.00           H  
HETATM   62  H2  UNL     1      -8.050  -5.629  -1.067  1.00  0.00           H  
HETATM   63  H3  UNL     1      -9.906  -2.475  -0.215  1.00  0.00           H  
HETATM   64  H4  UNL     1      -8.922  -3.123  -3.188  1.00  0.00           H  
HETATM   65  H5  UNL     1      -7.830  -4.501  -2.982  1.00  0.00           H  
HETATM   66  H6  UNL     1      -5.701  -4.105  -3.638  1.00  0.00           H  
HETATM   67  H7  UNL     1      -4.977  -2.412  -3.557  1.00  0.00           H  
HETATM   68  H8  UNL     1      -5.281  -0.406  -3.189  1.00  0.00           H  
HETATM   69  H9  UNL     1      -6.323   0.681  -2.158  1.00  0.00           H  
HETATM   70  H10 UNL     1      -4.663  -1.776  -1.311  1.00  0.00           H  
HETATM   71  H11 UNL     1      -3.547  -1.560   0.237  1.00  0.00           H  
HETATM   72  H12 UNL     1      -2.124  -2.868   0.156  1.00  0.00           H  
HETATM   73  H13 UNL     1      -1.154  -5.139   0.095  1.00  0.00           H  
HETATM   74  H14 UNL     1       2.173  -4.766   0.003  1.00  0.00           H  
HETATM   75  H15 UNL     1       4.568  -4.973  -0.070  1.00  0.00           H  
HETATM   76  H16 UNL     1       4.138   0.840   0.000  1.00  0.00           H  
HETATM   77  H17 UNL     1       6.296   2.110  -0.042  1.00  0.00           H  
HETATM   78  H18 UNL     1      10.197  -0.238  -0.079  1.00  0.00           H  
HETATM   79  H19 UNL     1      11.605  -0.335   1.678  1.00  0.00           H  
HETATM   80  H20 UNL     1      13.552   0.973   2.451  1.00  0.00           H  
HETATM   81  H21 UNL     1      12.671   2.474   1.827  1.00  0.00           H  
HETATM   82  H22 UNL     1      11.253   2.321   3.448  1.00  0.00           H  
HETATM   83  H23 UNL     1      13.615   0.537   0.206  1.00  0.00           H  
HETATM   84  H24 UNL     1      12.599  -1.531   0.110  1.00  0.00           H  
HETATM   85  H25 UNL     1      12.633   1.001  -2.092  1.00  0.00           H  
HETATM   86  H26 UNL     1      12.258   3.335  -1.545  1.00  0.00           H  
HETATM   87  H27 UNL     1      10.273   2.428  -1.541  1.00  0.00           H  
HETATM   88  H28 UNL     1      10.646  -0.333  -2.294  1.00  0.00           H  
HETATM   89  H29 UNL     1       8.674  -2.731  -0.110  1.00  0.00           H  
HETATM   90  H30 UNL     1       6.352  -2.753  -0.059  1.00  0.00           H  
HETATM   91  H31 UNL     1       0.548   0.428   0.126  1.00  0.00           H  
HETATM   92  H32 UNL     1      -3.516   1.012   1.817  1.00  0.00           H  
HETATM   93  H33 UNL     1      -2.933  -0.814   2.913  1.00  0.00           H  
HETATM   94  H34 UNL     1      -6.027  -0.013   2.131  1.00  0.00           H  
HETATM   95  H35 UNL     1      -6.870   1.533   2.442  1.00  0.00           H  
HETATM   96  H36 UNL     1      -8.385   4.261   1.436  1.00  0.00           H  
HETATM   97  H37 UNL     1      -8.609   3.199  -1.442  1.00  0.00           H  
HETATM   98  H38 UNL     1      -9.914   3.209  -0.161  1.00  0.00           H  
HETATM   99  H39 UNL     1     -10.260   5.215  -0.664  1.00  0.00           H  
HETATM  100  H40 UNL     1      -6.275   3.966  -0.781  1.00  0.00           H  
HETATM  101  H41 UNL     1      -6.538   6.443  -0.135  1.00  0.00           H  
HETATM  102  H42 UNL     1      -6.026   5.525   1.744  1.00  0.00           H  
HETATM  103  H43 UNL     1      -3.906   4.544   1.540  1.00  0.00           H  
HETATM  104  H44 UNL     1      -5.054   3.265   2.682  1.00  0.00           H  
HETATM  105  H45 UNL     1      -6.904   3.142   3.864  1.00  0.00           H  
HETATM  106  H46 UNL     1      -6.957  -0.691  -0.106  1.00  0.00           H  
HETATM  107  H47 UNL     1      -6.507  -2.295   1.385  1.00  0.00           H  
CONECT    1    2    2   61   62
CONECT    2    3    4
CONECT    3   63
CONECT    4    5   64   65
CONECT    5    6    6    7
CONECT    6   66   67
CONECT    7    8
CONECT    8    9   68   69
CONECT    9   10   59   70
CONECT   10   11
CONECT   11   12   44   71
CONECT   12   13
CONECT   13   14   14   43
CONECT   14   15   72
CONECT   15   16   17   17
CONECT   16   73
CONECT   17   18   42
CONECT   18   19   19   74
CONECT   19   20   21
CONECT   20   75
CONECT   21   22   41   41
CONECT   22   23   23   40
CONECT   23   24   76
CONECT   24   25   25   77
CONECT   25   26   38
CONECT   26   27
CONECT   27   28   36   78
CONECT   28   29
CONECT   29   30   32   79
CONECT   30   31   80   81
CONECT   31   82
CONECT   32   33   34   83
CONECT   33   84
CONECT   34   35   36   85
CONECT   35   86
CONECT   36   37   87
CONECT   37   88
CONECT   38   39   40   40
CONECT   39   89
CONECT   40   90
CONECT   41   42
CONECT   42   43   43
CONECT   43   91
CONECT   44   45   46   92
CONECT   45   93
CONECT   46   47   59   94
CONECT   47   48
CONECT   48   49   57   95
CONECT   49   50
CONECT   50   51   53   96
CONECT   51   52   97   98
CONECT   52   99
CONECT   53   54   55  100
CONECT   54  101
CONECT   55   56   57  102
CONECT   56  103
CONECT   57   58  104
CONECT   58  105
CONECT   59   60  106
CONECT   60  107
END

HMDB0301990
     RDKit          3D
Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside
107112  0  0  0  0  0  0  0  0999 V2000
   -8.4131   -4.7407   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730   -3.5795   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486   -2.4680   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -3.4728   -2.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077   -2.5641   -2.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083   -3.0647   -3.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990   -1.2285   -2.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -0.3554   -2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.7871   -1.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0184    0.0788   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -0.4795    0.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9745   -0.1692    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.0793    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.4440    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -3.3289    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -4.7132    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.8798    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.7022    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -3.1237   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -3.9764   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -1.7741    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.0920   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.3145   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    1.0187   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202    0.3781   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.1658   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9425    0.8310   -0.1137 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6051    1.3846    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7586    0.6719    1.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5841    1.4429    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8817    1.5546    3.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    0.4526   -0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3869   -0.8432   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679    1.4157   -1.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6791    2.6919   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757    1.4189   -1.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3189    0.5786   -2.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -0.9875   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6369   -1.7366   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.6791   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -1.0366    0.0430 O   0  0  0  0  0  3  0  0  0  0  0  0
    1.4631   -1.5209    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -0.6415    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.0598    1.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8532   -0.8406    2.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    0.2113    1.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6882    1.5150    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5551    2.2045    1.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7233    2.4119    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9922    3.7167    0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0171    3.7388   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3057    5.0629   -0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7806    4.4778    0.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2163    5.7543   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    4.5632    1.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4953    4.6539    0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    3.4582    2.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9090    3.8523    3.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -0.8120    0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7681   -2.0740    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7292   -4.8586    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0497   -5.6288   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9058   -2.4755   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9222   -3.1232   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8298   -4.5014   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008   -4.1048   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -2.4121   -3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.4061   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    0.6812   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.7759   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -1.5603    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -2.8677    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -5.1387    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -4.7656    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -4.9725   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    2.1097   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966   -0.2383   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6052   -0.3353    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5516    0.9735    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706    2.4744    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533    2.3208    3.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6153    0.5368    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5990   -1.5309    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    1.0009   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582    3.3347   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2732    2.4276   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6460   -0.3334   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737   -2.7310   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517   -2.7530   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    0.4283    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.0122    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -0.8137    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -0.0130    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699    1.5327    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846    4.2606    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6089    3.1988   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9138    3.2091   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2596    5.2155   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    3.9655   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    6.4433   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    5.5249    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    4.5439    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    3.2649    2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041    3.1421    3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570   -0.6912   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075   -2.2949    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  CHG  1  41   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₄₇O₂₂

Average Molecular Weight

855.7666

Monoisotopic Molecular Weight

855.255898188

IUPAC Name

7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=C)CC(O)=C)O[C@@H](OC3=CC4=[O+]C(=C(O)C=C4C(O)=C3)C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)54-16-7-18(42)17-9-20(44)34(55-22(17)8-16)15-3-4-21(19(43)6-15)56-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3-,41,42,43,44)/p+1/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,35+,36-,37+,38-/m1/s1

InChI Key

SETBQKBFKLYAIX-AVFAFASWSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-7-O-Glycosides

Alternative Parents

Substituents

Anthocyanidin-7-o-glycoside
Anthocyanidin-4p-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
5-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Enol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

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	-0.06	ALOGPS
logP	-4.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	5.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	360.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	206.25 m³·mol⁻¹	ChemAxon
Polarizability	82.27 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	267.588	32859911
AllCCS	[M+H-H2O]+	267.789	32859911
AllCCS	[M+Na]+	267.277	32859911
AllCCS	[M+NH4]+	267.354	32859911
AllCCS	[M-H]-	263.454	32859911
AllCCS	[M+Na-2H]-	268.324	32859911
AllCCS	[M+HCOO]-	273.72	32859911
DeepCCS	[M+H]+	268.586	30932474
DeepCCS	[M-H]-	266.863	30932474
DeepCCS	[M-2H]-	300.895	30932474
DeepCCS	[M+Na]+	274.766	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 - Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside 10V, Positive-QTOF	splash10-0a4i-0100000090-c6de6562cf0b40410d69	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside 20V, Positive-QTOF	splash10-052r-0200000090-ccf4a2262b37d7d9e0b9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside 40V, Positive-QTOF	splash10-0nmm-6900001030-fbdc48b555a4e9eb04a4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside 10V, Negative-QTOF	splash10-0udi-2200000090-5c9677fda893e6b472cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside 20V, Negative-QTOF	splash10-0pb9-8700000090-64bf301c1a068669faf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside 40V, Negative-QTOF	splash10-002e-9300000000-27d99ef16f04ffdf8661	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

FDB001720

KNApSAcK ID

Not Available

Chemspider ID

30780080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside (HMDB0301990)

MOL for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D MOL for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D SDF for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D-SDF for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

PDB for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D PDB for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

SMILES for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

INCHI for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

Structure for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

3D Structure for HMDB0301990 (Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra