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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:45:55 UTC

Update Date

2021-09-24 08:45:55 UTC

HMDB ID

HMDB0304304

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cyanidin 3-(p-coumaroyl)-glucoside

Description

1-{[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl]oxidaniumylidene}-3-(4-hydroxyphenyl)prop-2-en-1-olate belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 1-{[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl]oxidaniumylidene}-3-(4-hydroxyphenyl)prop-2-en-1-olate.

Structure

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

  Mrv1533005141521422D          

 43 47  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  2  0  0  0  0
 24 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 23 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 34 42  1  0  0  0  0
 21 43  1  0  0  0  0
 14 43  1  0  0  0  0
M  CHG  2  33   1  38  -1
M  END

HMDB0304304
     RDKit          3D
cyanidin 3-(p-coumaroyl)-glucoside
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.2504    3.6043    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    2.5302    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    2.5122   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    1.3560   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    1.2673   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    2.3708   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    2.1951   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    0.9542   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7683    0.7694   -3.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873   -0.1742   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    0.0011   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    1.3315    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.3845    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0277    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    0.2711    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.5759    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -0.4072    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.2376    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -0.1763    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    0.0151    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    0.0836    4.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -0.0511    5.5479 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.8907    0.2809    4.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944    0.4108    3.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1410    0.6124    4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907    0.3454    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.1464    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793    0.0862    0.9588 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4279   -0.1004    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.1341   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    0.5175   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.4886   -3.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -0.1795   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -0.2026   -5.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.8194   -3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.5062   -3.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -0.7827   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -2.0107    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -2.8802    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -2.1685    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -3.2655    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.8723    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.2902   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    3.4298   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.4216   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785    3.3973   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079    3.0808   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6226    0.6520   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763   -1.1707   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -0.8790   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.9380    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    2.0400    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -0.4103    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.3551   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.2834    3.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435    0.3389    5.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6913   -0.2492    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1011    0.4440    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711    1.0451   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    1.0144   -3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -0.7147   -5.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.9701   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -1.3364   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -2.1501    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -3.2915    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.3963   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -4.0546    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.2086    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.2542   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 29 18  1  0
 37 30  1  0
 27 20  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  CHG  2  22  -1  28   1
M  END

  Mrv1533005141521422D          

 43 47  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  2  0  0  0  0
 24 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 23 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 34 42  1  0  0  0  0
 21 43  1  0  0  0  0
 14 43  1  0  0  0  0
M  CHG  2  33   1  38  -1
M  END
> <DATABASE_ID>
HMDB0304304

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC3=C(C=C(O)C=C3[O-])[O+]=C2C2=CC(O)=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)

> <INCHI_KEY>
QAOBEOXFSUJDJL-UHFFFAOYSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.525

> <EXACT_MASS>
594.137340897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.585241106008766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.800699999999999

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.453434779194033

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387905724304623

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

> <JCHEM_POLAR_SURFACE_AREA>
222.57

> <JCHEM_REFRACTIVITY>
168.35639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304304
     RDKit          3D
cyanidin 3-(p-coumaroyl)-glucoside
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.2504    3.6043    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    2.5302    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    2.5122   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    1.3560   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    1.2673   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    2.3708   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    2.1951   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    0.9542   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7683    0.7694   -3.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873   -0.1742   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    0.0011   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    1.3315    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.3845    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0277    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    0.2711    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.5759    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -0.4072    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.2376    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -0.1763    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    0.0151    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    0.0836    4.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -0.0511    5.5479 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.8907    0.2809    4.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944    0.4108    3.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1410    0.6124    4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907    0.3454    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.1464    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793    0.0862    0.9588 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4279   -0.1004    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.1341   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    0.5175   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.4886   -3.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -0.1795   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -0.2026   -5.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.8194   -3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.5062   -3.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -0.7827   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -2.0107    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -2.8802    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -2.1685    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -3.2655    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.8723    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.2902   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    3.4298   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.4216   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785    3.3973   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079    3.0808   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6226    0.6520   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763   -1.1707   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -0.8790   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.9380    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    2.0400    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -0.4103    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.3551   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.2834    3.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435    0.3389    5.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6913   -0.2492    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1011    0.4440    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711    1.0451   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    1.0144   -3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -0.7147   -5.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.9701   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -1.3364   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -2.1501    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -3.2915    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.3963   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -4.0546    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.2086    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.2542   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 29 18  1  0
 37 30  1  0
 27 20  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  CHG  2  22  -1  28   1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002  15.400   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+1
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O-1
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    1   15   43                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25                                                       
CONECT   33   24   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   23                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34                                                       
CONECT   43   21   14                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0304304
HETATM    1  O1  UNL     1       3.250   3.604   0.280  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.817   2.530   0.048  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.164   2.512  -0.550  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.754   1.356  -0.806  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.056   1.267  -1.386  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.798   2.371  -1.678  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.051   2.195  -2.289  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.522   0.954  -2.586  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.768   0.769  -3.196  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.787  -0.174  -2.297  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.563   0.001  -1.701  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.182   1.331   0.346  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.889   1.385   0.891  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.294   0.028   1.196  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.006   0.271   1.645  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.932  -0.576   0.973  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.189  -0.407   1.229  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.453  -0.238   1.485  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.851  -0.176   2.854  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.150   0.015   3.213  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.573   0.084   4.535  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.638  -0.051   5.548  1.00  0.00           O1-
HETATM   23  C17 UNL     1      -6.891   0.281   4.890  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.794   0.411   3.856  1.00  0.00           C  
HETATM   25  O7  UNL     1      -9.141   0.612   4.204  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.391   0.345   2.544  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.059   0.146   2.183  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.679   0.086   0.959  1.00  0.00           O1+
HETATM   29  C21 UNL     1      -4.428  -0.100   0.521  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.220  -0.134  -0.920  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.182   0.518  -1.720  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.122   0.489  -3.094  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.118  -0.179  -3.763  1.00  0.00           C  
HETATM   34  O9  UNL     1      -4.066  -0.203  -5.157  1.00  0.00           O  
HETATM   35  C26 UNL     1      -3.175  -0.819  -3.005  1.00  0.00           C  
HETATM   36  O10 UNL     1      -2.144  -1.506  -3.631  1.00  0.00           O  
HETATM   37  C27 UNL     1      -3.247  -0.783  -1.608  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.431  -2.011   1.154  1.00  0.00           C  
HETATM   39  O11 UNL     1      -1.445  -2.880   0.855  1.00  0.00           O  
HETATM   40  C29 UNL     1       0.669  -2.169   0.107  1.00  0.00           C  
HETATM   41  O12 UNL     1       1.455  -3.266   0.417  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.439  -0.872   0.037  1.00  0.00           C  
HETATM   43  O13 UNL     1       1.252  -0.290  -1.208  1.00  0.00           O  
HETATM   44  H1  UNL     1       5.657   3.430  -0.773  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.231   0.422  -0.567  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.479   3.397  -1.463  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.608   3.081  -2.506  1.00  0.00           H  
HETATM   48  H5  UNL     1      11.623   0.652  -2.664  1.00  0.00           H  
HETATM   49  H6  UNL     1       9.176  -1.171  -2.540  1.00  0.00           H  
HETATM   50  H7  UNL     1       6.979  -0.879  -1.470  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.254   1.938   0.145  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.843   2.040   1.806  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.914  -0.410   2.034  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.664  -0.355  -0.127  1.00  0.00           H  
HETATM   55  H12 UNL     1      -3.109  -0.283   3.622  1.00  0.00           H  
HETATM   56  H13 UNL     1      -7.244   0.339   5.910  1.00  0.00           H  
HETATM   57  H14 UNL     1      -9.691  -0.249   4.313  1.00  0.00           H  
HETATM   58  H15 UNL     1      -8.101   0.444   1.735  1.00  0.00           H  
HETATM   59  H16 UNL     1      -5.971   1.045  -1.188  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.894   1.014  -3.664  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.304  -0.715  -5.606  1.00  0.00           H  
HETATM   62  H19 UNL     1      -1.461  -1.970  -3.054  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.510  -1.336  -1.072  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.020  -2.150   2.167  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.798  -3.291   1.674  1.00  0.00           H  
HETATM   66  H23 UNL     1       0.130  -2.396  -0.843  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.875  -4.055   0.484  1.00  0.00           H  
HETATM   68  H25 UNL     1       2.535  -1.209   0.046  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.037  -0.254  -1.777  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13
CONECT   13   14   51   52
CONECT   14   15   42   53
CONECT   15   16
CONECT   16   17   38   54
CONECT   17   18
CONECT   18   19   19   29
CONECT   19   20   55
CONECT   20   21   21   27
CONECT   21   22   23
CONECT   23   24   24   56
CONECT   24   25   26
CONECT   25   57
CONECT   26   27   27   58
CONECT   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   31   37
CONECT   31   32   59
CONECT   32   33   33   60
CONECT   33   34   35
CONECT   34   61
CONECT   35   36   37   37
CONECT   36   62
CONECT   37   63
CONECT   38   39   40   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68
CONECT   43   69
END

HMDB0304304
     RDKit          3D
cyanidin 3-(p-coumaroyl)-glucoside
 69 73  0  0  0  0  0  0  0  0999 V2000
    3.2504    3.6043    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    2.5302    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    2.5122   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    1.3560   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    1.2673   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    2.3708   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    2.1951   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    0.9542   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7683    0.7694   -3.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873   -0.1742   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    0.0011   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    1.3315    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.3845    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0277    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    0.2711    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.5759    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -0.4072    1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.2376    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -0.1763    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    0.0151    3.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    0.0836    4.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -0.0511    5.5479 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.8907    0.2809    4.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944    0.4108    3.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1410    0.6124    4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907    0.3454    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.1464    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793    0.0862    0.9588 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4279   -0.1004    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.1341   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    0.5175   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.4886   -3.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -0.1795   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -0.2026   -5.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.8194   -3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.5062   -3.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -0.7827   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -2.0107    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -2.8802    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -2.1685    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -3.2655    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.8723    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -0.2902   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    3.4298   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.4216   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785    3.3973   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079    3.0808   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6226    0.6520   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763   -1.1707   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -0.8790   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.9380    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    2.0400    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -0.4103    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.3551   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.2834    3.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435    0.3389    5.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6913   -0.2492    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1011    0.4440    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711    1.0451   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    1.0144   -3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -0.7147   -5.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.9701   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -1.3364   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -2.1501    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -3.2915    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.3963   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -4.0546    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.2086    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.2542   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 29 18  1  0
 37 30  1  0
 27 20  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  CHG  2  22  -1  28   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-{[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl]oxidaniumylidene}-3-(4-hydroxyphenyl)prop-2-en-1-olic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.525

Monoisotopic Molecular Weight

594.137340897

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC3=C(C=C(O)C=C3[O-])[O+]=C2C2=CC(O)=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)

InChI Key

QAOBEOXFSUJDJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-3-o-glycoside
Anthocyanin
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenoxide
Phenol
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic zwitterion
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-7866 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304304)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	3.27	ALOGPS
logP	3.8	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	222.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.36 m³·mol⁻¹	ChemAxon
Polarizability	57.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.311	32859911
AllCCS	[M+H-H2O]+	231.961	32859911
AllCCS	[M+Na]+	234.871	32859911
AllCCS	[M+NH4]+	234.528	32859911
AllCCS	[M-H]-	225.397	32859911
AllCCS	[M+Na-2H]-	227.123	32859911
AllCCS	[M+HCOO]-	229.165	32859911
DeepCCS	[M+H]+	231.852	30932474
DeepCCS	[M-H]-	230.027	30932474
DeepCCS	[M-2H]-	263.269	30932474
DeepCCS	[M+Na]+	238.147	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cyanidin 3-(p-coumaroyl)-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5429.1	Semi standard non polar	33892256
cyanidin 3-(p-coumaroyl)-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5178.0	Standard non polar	33892256
cyanidin 3-(p-coumaroyl)-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	6616.1	Standard polar	33892256
cyanidin 3-(p-coumaroyl)-glucoside,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5328.4	Semi standard non polar	33892256
cyanidin 3-(p-coumaroyl)-glucoside,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5074.0	Standard non polar	33892256
cyanidin 3-(p-coumaroyl)-glucoside,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	6126.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 3-(p-coumaroyl)-glucoside 10V, Positive-QTOF	splash10-000j-0490250000-c45d88567c1bd14587de	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 3-(p-coumaroyl)-glucoside 20V, Positive-QTOF	splash10-052r-0390000000-a82886a5824a6c036369	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 3-(p-coumaroyl)-glucoside 40V, Positive-QTOF	splash10-05n0-1890000000-cda8744940fdf58de3ed	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 3-(p-coumaroyl)-glucoside 10V, Negative-QTOF	splash10-03dv-0930140000-89ba4d0f6b1e3530e03c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 3-(p-coumaroyl)-glucoside 20V, Negative-QTOF	splash10-01pa-0960010000-ab9d8be20afac6213e23	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 3-(p-coumaroyl)-glucoside 40V, Negative-QTOF	splash10-029i-1890000000-35a52503a6c40bcb4d1a	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030755

KNApSAcK ID

Not Available

Chemspider ID

24785609

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 3-(p-coumaroyl)-glucoside (HMDB0304304)

MOL for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

3D MOL for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

3D SDF for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

3D-SDF for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

PDB for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

3D PDB for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

SMILES for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

INCHI for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

Structure for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

3D Structure for HMDB0304304 (cyanidin 3-(p-coumaroyl)-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra