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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:30:10 UTC

Update Date

2021-09-23 05:30:10 UTC

HMDB ID

HMDB0301991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside

Description

Delphinidin 3-[6-(4-(z)-p-coumarylrhamnosyl)glucoside] 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Delphinidin 3-[6-(4-(z)-p-coumarylrhamnosyl)glucoside] 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-[6-(4-(z)-p-coumarylrhamnosyl)glucoside] 5-glucoside can be found in eggplant, which makes delphinidin 3-[6-(4-(z)-p-coumarylrhamnosyl)glucoside] 5-glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212192D          

 65 71  0  0  0  0            999 V2000
   -3.5357   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6778   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0366   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6778   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6778   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6791   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9647   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2502   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2502   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5357   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1068   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3923   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3923   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1068   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1068   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193  -11.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443  -11.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863  -12.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738  -13.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193  -13.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363  -12.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193  -10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443  -10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568  -10.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068  -10.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956  -13.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  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
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  1  0  0  0
 30 50  1  0  0  0  0
 38 18  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  1  0  0  0
 36 35  1  0  0  0  0
 35 41  1  6  0  0  0
 36 37  1  0  0  0  0
 36 42  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  6  0  0  0
 45 52  1  6  0  0  0
 46 64  1  1  0  0  0
 47 53  1  6  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 54 59  2  0  0  0  0
 54 55  1  0  0  0  0
 62 55  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 60 63  2  0  0  0  0
 60 64  1  0  0  0  0
 58 65  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0301991
     RDKit          3D
Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    4.4186   -2.2690   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -2.8096    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9752   -3.2464    0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -2.0513    0.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8914   -2.3290    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.8628   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.4538   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9642    0.0414   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    1.0389   -0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4198    1.8447    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    2.0098    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    1.2332   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    1.4162    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    0.6557   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265   -0.2663   -1.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333   -1.0569   -2.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4582   -0.4635   -3.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -1.1694   -3.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3986   -1.1593   -5.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -1.7373   -5.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -2.5919   -3.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2648   -2.7078   -2.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -3.3060   -2.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8705   -4.1895   -3.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023   -2.3470   -2.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4281   -2.9311   -1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3224    0.9377   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6278    1.8743    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9886    2.1076    1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434    2.5859    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    2.3653    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    3.0722    1.7497 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.0987    2.9525    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    3.7956    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    4.7005    3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    5.5581    3.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    6.4519    4.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    5.5690    3.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    6.4348    4.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    4.6965    2.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    4.6687    2.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    3.8443    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    1.8972   -1.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4683    1.5832   -2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.9439   -1.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6343    2.7084   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    0.5438   -1.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7629    0.2409   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.5314    1.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4941   -0.5936    2.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -0.9559    1.7738 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7784    0.2713    1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -1.8394    1.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6576   -2.5002    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.2047    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -1.3647    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -2.8758    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502   -2.7671    3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0143   -1.9739    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982   -1.2859    2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0288   -0.6261    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9929   -0.5736    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9534    0.1087   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9573   -1.2317    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -1.9151    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -2.5877   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -1.1384   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -2.5863   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -3.7272    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.3548   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -2.4802   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -2.2318   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.4458   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.4254   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.5182   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -1.4486   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -0.6221   -3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.7599   -5.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -0.1364   -5.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -2.4125   -6.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -3.2055   -4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -3.5591   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -3.9444   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070   -4.9754   -3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1499   -2.1096   -3.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5473   -2.4681   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0943    0.3715   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2238    2.8036    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8913    3.3127    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    4.6893    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    6.4761    4.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    7.0763    5.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    5.2725    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    3.1874    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    2.9613   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    1.4641   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    2.4723   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    2.1613    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.5666   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    0.4844   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.4184    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.0944    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -0.8011    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.9482    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866   -1.1453    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698   -3.5819    3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   -3.3588    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -1.3318    3.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   -0.1010    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7715   -0.4241   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -1.2203   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
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 38 40  1  0
 40 41  1  0
 40 42  2  0
  9 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
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 62 64  1  0
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 53  2  1  0
 65 59  1  0
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 31 13  1  0
 25 16  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  6
  4 70  1  6
  6 71  1  0
  6 72  1  0
  7 73  1  6
  9 74  1  6
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 16 76  1  1
 18 77  1  1
 19 78  1  0
 19 79  1  0
 20 80  1  0
 21 81  1  6
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 23 83  1  1
 24 84  1  0
 25 85  1  6
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 27 87  1  0
 29 88  1  0
 30 89  1  0
 35 90  1  0
 37 91  1  0
 39 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  1
 44 96  1  0
 45 97  1  6
 46 98  1  0
 47 99  1  1
 48100  1  0
 49101  1  1
 50102  1  0
 51103  1  1
 52104  1  0
 53105  1  6
 57106  1  0
 58107  1  0
 60108  1  0
 61109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  32   1
M  END

  Mrv0541 02241212192D          

 65 71  0  0  0  0            999 V2000
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   -2.8213   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5193  -13.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363  -12.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  7  6  1  0  0  0  0
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  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
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 27 28  1  1  0  0  0
 30 50  1  0  0  0  0
 38 18  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  1  0  0  0
 36 35  1  0  0  0  0
 35 41  1  6  0  0  0
 36 37  1  0  0  0  0
 36 42  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
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 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  6  0  0  0
 45 52  1  6  0  0  0
 46 64  1  1  0  0  0
 47 53  1  6  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 54 59  2  0  0  0  0
 54 55  1  0  0  0  0
 62 55  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 60 63  2  0  0  0  0
 60 64  1  0  0  0  0
 58 65  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0301991

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C/C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1

> <INCHI_KEY>
YLRJRFOZRJMCAN-HELXGBBCSA-O

> <FORMULA>
C42H47O23

> <MOLECULAR_WEIGHT>
919.8088

> <EXACT_MASS>
919.25081281

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
88.96450113066437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
-0.17810000000000414

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576683233552375

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.611932219481386

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9479275433045986

> <JCHEM_POLAR_SURFACE_AREA>
378.0400000000001

> <JCHEM_REFRACTIVITY>
222.80100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301991
     RDKit          3D
Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    4.4186   -2.2690   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -2.8096    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9752   -3.2464    0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -2.0513    0.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8914   -2.3290    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.8628   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.4538   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9642    0.0414   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    1.0389   -0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4198    1.8447    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    2.0098    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    1.2332   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    1.4162    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    0.6557   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265   -0.2663   -1.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333   -1.0569   -2.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4075    0.5182   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -1.4486   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -0.6221   -3.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.7599   -5.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -0.1364   -5.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -2.4125   -6.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -3.2055   -4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -3.5591   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -3.9444   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070   -4.9754   -3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1499   -2.1096   -3.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5473   -2.4681   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0943    0.3715   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2238    2.8036    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8913    3.3127    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    4.6893    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3184    3.1874    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    2.9613   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    1.4641   -2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    2.4723   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    2.1613    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.5666   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    0.4844   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.4184    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.0944    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -0.8011    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.9482    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866   -1.1453    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698   -3.5819    3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   -3.3588    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -1.3318    3.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   -0.1010    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7715   -0.4241   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -1.2203   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502   -2.4851    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 18 21  1  0
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 25 26  1  0
 14 27  1  0
 27 28  2  0
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 31 32  1  0
 32 33  2  0
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 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
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 62 64  1  0
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 53  2  1  0
 65 59  1  0
 47  7  1  0
 33 11  1  0
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 31 13  1  0
 25 16  1  0
  1 66  1  0
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  2 69  1  6
  4 70  1  6
  6 71  1  0
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  9 74  1  6
 12 75  1  0
 16 76  1  1
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 19 79  1  0
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 21 81  1  6
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 24 84  1  0
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 26 86  1  0
 27 87  1  0
 29 88  1  0
 30 89  1  0
 35 90  1  0
 37 91  1  0
 39 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  1
 44 96  1  0
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 47 99  1  1
 48100  1  0
 49101  1  1
 50102  1  0
 51103  1  1
 52104  1  0
 53105  1  6
 57106  1  0
 58107  1  0
 60108  1  0
 61109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  32   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      -6.600  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.934  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.934  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.600  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.266  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.266  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.933  -2.310   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -3.933  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.599  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.599  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.265  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.068   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.265  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.068  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.402  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.402  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.267  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.600  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.068   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.736   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.736  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.599  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.599  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.265 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.068  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.068  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.265  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.265  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.402  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.933 -10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.265 -11.550   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.402 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.267  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.601  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.601  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.267 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.934  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.934  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.600 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.935  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.935 -10.010   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.267 -11.550   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -13.268  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.266 -13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.266 -15.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.933 -16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.599 -15.400   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.599 -13.860   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.933 -13.090   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.933 -11.550   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.265 -13.090   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.600 -16.170   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.265 -16.170   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.703 -21.711   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.243 -21.711   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.068 -23.100   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.298 -24.434   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.703 -24.434   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.988 -23.100   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.703 -19.044   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.243 -19.044   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.013 -20.377   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.933 -20.377   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -3.933 -17.710   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.912 -25.755   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   12   15   20                                                  
CONECT   17    2                                                            
CONECT   18    4   38                                                       
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   26                                                            
CONECT   30   23   50                                                       
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   18   33   37                                                  
CONECT   39   37                                                            
CONECT   40   34   43                                                       
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   40                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   64                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   51                                                  
CONECT   49   44   48   50                                                  
CONECT   50   30   49                                                       
CONECT   51   48                                                            
CONECT   52   45                                                            
CONECT   53   47                                                            
CONECT   54   59   55                                                       
CONECT   55   56   54   62                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   54                                                       
CONECT   60   61   63   64                                                  
CONECT   61   60   62                                                       
CONECT   62   55   61                                                       
CONECT   63   60                                                            
CONECT   64   46   60                                                       
CONECT   65   58                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0301991
HETATM    1  C1  UNL     1       4.419  -2.269  -1.338  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.276  -2.810   0.086  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.975  -3.246   0.318  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.170  -2.051   0.369  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.891  -2.329   0.094  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.203  -1.863  -0.939  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.155  -0.454  -1.133  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.964   0.041  -0.082  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.807   1.039  -0.620  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.420   1.845   0.325  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.745   2.010   0.594  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.661   1.233  -0.096  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.011   1.416   0.180  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.971   0.656  -0.507  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.727  -0.266  -1.417  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.933  -1.057  -2.081  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.458  -0.463  -3.293  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.392  -1.169  -3.761  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.399  -1.159  -5.286  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.573  -1.737  -5.749  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.236  -2.592  -3.347  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.265  -2.708  -2.325  1.00  0.00           O  
HETATM   23  C15 UNL     1      -5.487  -3.306  -2.960  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.870  -4.190  -3.962  1.00  0.00           O  
HETATM   25  C16 UNL     1      -6.602  -2.347  -2.606  1.00  0.00           C  
HETATM   26  O10 UNL     1      -7.428  -2.931  -1.690  1.00  0.00           O  
HETATM   27  C17 UNL     1      -8.322   0.938  -0.158  1.00  0.00           C  
HETATM   28  C18 UNL     1      -8.628   1.874   0.775  1.00  0.00           C  
HETATM   29  O11 UNL     1      -9.989   2.108   1.080  1.00  0.00           O  
HETATM   30  C19 UNL     1      -7.643   2.586   1.416  1.00  0.00           C  
HETATM   31  C20 UNL     1      -6.289   2.365   1.121  1.00  0.00           C  
HETATM   32  O12 UNL     1      -5.407   3.072   1.750  1.00  0.00           O1+
HETATM   33  C21 UNL     1      -4.099   2.952   1.540  1.00  0.00           C  
HETATM   34  C22 UNL     1      -3.186   3.796   2.293  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.737   4.700   3.217  1.00  0.00           C  
HETATM   36  C24 UNL     1      -2.930   5.558   3.940  1.00  0.00           C  
HETATM   37  O13 UNL     1      -3.462   6.452   4.849  1.00  0.00           O  
HETATM   38  C25 UNL     1      -1.562   5.569   3.794  1.00  0.00           C  
HETATM   39  O14 UNL     1      -0.748   6.435   4.524  1.00  0.00           O  
HETATM   40  C26 UNL     1      -1.011   4.697   2.902  1.00  0.00           C  
HETATM   41  O15 UNL     1       0.377   4.669   2.716  1.00  0.00           O  
HETATM   42  C27 UNL     1      -1.826   3.844   2.185  1.00  0.00           C  
HETATM   43  C28 UNL     1      -1.110   1.897  -1.654  1.00  0.00           C  
HETATM   44  O16 UNL     1      -1.468   1.583  -2.967  1.00  0.00           O  
HETATM   45  C29 UNL     1       0.352   1.944  -1.426  1.00  0.00           C  
HETATM   46  O17 UNL     1       0.634   2.708  -0.300  1.00  0.00           O  
HETATM   47  C30 UNL     1       0.948   0.544  -1.282  1.00  0.00           C  
HETATM   48  O18 UNL     1       1.763   0.241  -2.348  1.00  0.00           O  
HETATM   49  C31 UNL     1       2.451  -1.531   1.764  1.00  0.00           C  
HETATM   50  O19 UNL     1       1.494  -0.594   2.159  1.00  0.00           O  
HETATM   51  C32 UNL     1       3.838  -0.956   1.774  1.00  0.00           C  
HETATM   52  O20 UNL     1       3.778   0.271   1.096  1.00  0.00           O  
HETATM   53  C33 UNL     1       4.803  -1.839   1.082  1.00  0.00           C  
HETATM   54  O21 UNL     1       5.658  -2.500   2.012  1.00  0.00           O  
HETATM   55  C34 UNL     1       7.036  -2.205   2.029  1.00  0.00           C  
HETATM   56  O22 UNL     1       7.445  -1.365   1.211  1.00  0.00           O  
HETATM   57  C35 UNL     1       7.874  -2.876   2.968  1.00  0.00           C  
HETATM   58  C36 UNL     1       9.150  -2.767   3.060  1.00  0.00           C  
HETATM   59  C37 UNL     1      10.014  -1.974   2.235  1.00  0.00           C  
HETATM   60  C38 UNL     1      11.098  -1.286   2.831  1.00  0.00           C  
HETATM   61  C39 UNL     1      12.029  -0.626   2.092  1.00  0.00           C  
HETATM   62  C40 UNL     1      11.993  -0.574   0.713  1.00  0.00           C  
HETATM   63  O23 UNL     1      12.953   0.109  -0.027  1.00  0.00           O  
HETATM   64  C41 UNL     1      10.957  -1.232   0.112  1.00  0.00           C  
HETATM   65  C42 UNL     1       9.996  -1.915   0.872  1.00  0.00           C  
HETATM   66  H1  UNL     1       5.360  -2.588  -1.821  1.00  0.00           H  
HETATM   67  H2  UNL     1       4.464  -1.138  -1.291  1.00  0.00           H  
HETATM   68  H3  UNL     1       3.587  -2.586  -1.984  1.00  0.00           H  
HETATM   69  H4  UNL     1       4.918  -3.727   0.122  1.00  0.00           H  
HETATM   70  H5  UNL     1       2.634  -1.355  -0.353  1.00  0.00           H  
HETATM   71  H6  UNL     1      -0.764  -2.480  -1.014  1.00  0.00           H  
HETATM   72  H7  UNL     1       0.736  -2.232  -1.886  1.00  0.00           H  
HETATM   73  H8  UNL     1      -0.810  -0.446  -2.085  1.00  0.00           H  
HETATM   74  H9  UNL     1      -2.541   0.425  -1.231  1.00  0.00           H  
HETATM   75  H10 UNL     1      -4.408   0.518  -0.829  1.00  0.00           H  
HETATM   76  H11 UNL     1      -5.002  -1.449  -1.563  1.00  0.00           H  
HETATM   77  H12 UNL     1      -3.468  -0.622  -3.461  1.00  0.00           H  
HETATM   78  H13 UNL     1      -3.524  -1.760  -5.657  1.00  0.00           H  
HETATM   79  H14 UNL     1      -4.305  -0.136  -5.661  1.00  0.00           H  
HETATM   80  H15 UNL     1      -5.384  -2.412  -6.441  1.00  0.00           H  
HETATM   81  H16 UNL     1      -3.773  -3.206  -4.187  1.00  0.00           H  
HETATM   82  H17 UNL     1      -3.388  -3.559  -1.832  1.00  0.00           H  
HETATM   83  H18 UNL     1      -5.243  -3.944  -2.057  1.00  0.00           H  
HETATM   84  H19 UNL     1      -6.307  -4.975  -3.530  1.00  0.00           H  
HETATM   85  H20 UNL     1      -7.150  -2.110  -3.535  1.00  0.00           H  
HETATM   86  H21 UNL     1      -7.547  -2.468  -0.848  1.00  0.00           H  
HETATM   87  H22 UNL     1      -9.094   0.372  -0.672  1.00  0.00           H  
HETATM   88  H23 UNL     1     -10.224   2.804   1.776  1.00  0.00           H  
HETATM   89  H24 UNL     1      -7.891   3.313   2.147  1.00  0.00           H  
HETATM   90  H25 UNL     1      -4.793   4.689   3.334  1.00  0.00           H  
HETATM   91  H26 UNL     1      -4.473   6.476   4.983  1.00  0.00           H  
HETATM   92  H27 UNL     1      -1.194   7.076   5.177  1.00  0.00           H  
HETATM   93  H28 UNL     1       1.003   5.272   3.201  1.00  0.00           H  
HETATM   94  H29 UNL     1      -1.318   3.187   1.503  1.00  0.00           H  
HETATM   95  H30 UNL     1      -1.484   2.961  -1.529  1.00  0.00           H  
HETATM   96  H31 UNL     1      -2.430   1.464  -2.973  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.856   2.472  -2.288  1.00  0.00           H  
HETATM   98  H33 UNL     1       1.090   2.161   0.408  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.492   0.567  -0.317  1.00  0.00           H  
HETATM  100  H35 UNL     1       1.372   0.484  -3.207  1.00  0.00           H  
HETATM  101  H36 UNL     1       2.447  -2.418   2.440  1.00  0.00           H  
HETATM  102  H37 UNL     1       0.635  -1.094   2.230  1.00  0.00           H  
HETATM  103  H38 UNL     1       4.204  -0.801   2.822  1.00  0.00           H  
HETATM  104  H39 UNL     1       3.241   0.948   1.597  1.00  0.00           H  
HETATM  105  H40 UNL     1       5.487  -1.145   0.488  1.00  0.00           H  
HETATM  106  H41 UNL     1       7.370  -3.582   3.722  1.00  0.00           H  
HETATM  107  H42 UNL     1       9.669  -3.359   3.878  1.00  0.00           H  
HETATM  108  H43 UNL     1      11.127  -1.332   3.923  1.00  0.00           H  
HETATM  109  H44 UNL     1      12.860  -0.101   2.587  1.00  0.00           H  
HETATM  110  H45 UNL     1      13.772  -0.424  -0.308  1.00  0.00           H  
HETATM  111  H46 UNL     1      10.888  -1.220  -0.973  1.00  0.00           H  
HETATM  112  H47 UNL     1       9.250  -2.485   0.295  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   53   69
CONECT    3    4
CONECT    4    5   49   70
CONECT    5    6
CONECT    6    7   71   72
CONECT    7    8   47   73
CONECT    8    9
CONECT    9   10   43   74
CONECT   10   11
CONECT   11   12   12   33
CONECT   12   13   75
CONECT   13   14   14   31
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   76
CONECT   17   18
CONECT   18   19   21   77
CONECT   19   20   78   79
CONECT   20   80
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   25   83
CONECT   24   84
CONECT   25   26   85
CONECT   26   86
CONECT   27   28   28   87
CONECT   28   29   30
CONECT   29   88
CONECT   30   31   31   89
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   35   42
CONECT   35   36   90
CONECT   36   37   38   38
CONECT   37   91
CONECT   38   39   40
CONECT   39   92
CONECT   40   41   42   42
CONECT   41   93
CONECT   42   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46   47   97
CONECT   46   98
CONECT   47   48   99
CONECT   48  100
CONECT   49   50   51  101
CONECT   50  102
CONECT   51   52   53  103
CONECT   52  104
CONECT   53   54  105
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58  106
CONECT   58   59  107
CONECT   59   60   60   65
CONECT   60   61  108
CONECT   61   62   62  109
CONECT   62   63   64
CONECT   63  110
CONECT   64   65   65  111
CONECT   65  112
END

HMDB0301991
     RDKit          3D
Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    4.4186   -2.2690   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -2.8096    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9752   -3.2464    0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -2.0513    0.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8914   -2.3290    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.8628   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.4538   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9642    0.0414   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    1.0389   -0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4198    1.8447    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    2.0098    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    1.2332   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    1.4162    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    0.6557   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265   -0.2663   -1.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333   -1.0569   -2.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4582   -0.4635   -3.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -1.1694   -3.7609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3986   -1.1593   -5.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -1.7373   -5.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -2.5919   -3.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2648   -2.7078   -2.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -3.3060   -2.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8705   -4.1895   -3.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023   -2.3470   -2.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4281   -2.9311   -1.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3224    0.9377   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6278    1.8743    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9886    2.1076    1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434    2.5859    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    2.3653    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    3.0722    1.7497 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.0987    2.9525    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    3.7956    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    4.7005    3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    5.5581    3.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    6.4519    4.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    5.5690    3.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    6.4348    4.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    4.6965    2.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    4.6687    2.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    3.8443    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    1.8972   -1.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4683    1.5832   -2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.9439   -1.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6343    2.7084   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    0.5438   -1.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7629    0.2409   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.5314    1.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4941   -0.5936    2.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -0.9559    1.7738 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7784    0.2713    1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -1.8394    1.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6576   -2.5002    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.2047    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -1.3647    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -2.8758    2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502   -2.7671    3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0982   -1.2859    2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0288   -0.6261    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2408    0.9482    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866   -1.1453    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698   -3.5819    3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   -3.3588    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -1.3318    3.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   -0.1010    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7715   -0.4241   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -1.2203   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502   -2.4851    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₄₇O₂₃

Average Molecular Weight

919.8088

Monoisotopic Molecular Weight

919.25081281

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C/C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1

InChI Key

YLRJRFOZRJMCAN-HELXGBBCSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
1-benzopyran
Benzopyran
Benzenetriol
Pyrogallol derivative
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthocyanidin glycoside (CHEBI:80430 )
Anthocyanidins (C16294 )
Anthocyanidins and anthocyanins (C16294 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301991)

Food

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)

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	1.67	ALOGPS
logP	-0.18	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	378.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	222.8 m³·mol⁻¹	ChemAxon
Polarizability	88.96 Å³	ChemAxon
Number of Rings	7	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]+	274.639	32859911
AllCCS	[M+H-H2O]+	275.083	32859911
AllCCS	[M+Na]+	274.036	32859911
AllCCS	[M+NH4]+	274.178	32859911
AllCCS	[M-H]-	266.223	32859911
AllCCS	[M+Na-2H]-	271.365	32859911
AllCCS	[M+HCOO]-	277.026	32859911
DeepCCS	[M+H]+	280.154	30932474
DeepCCS	[M-H]-	278.43	30932474
DeepCCS	[M-2H]-	312.462	30932474
DeepCCS	[M+Na]+	286.483	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 - Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside 10V, Positive-QTOF	splash10-00di-0100000009-99123a9b3d2711ed4a6a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside 20V, Positive-QTOF	splash10-056r-0200000009-29933ee034f06c469f6b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside 40V, Positive-QTOF	splash10-03dj-5900000202-cbf2911fea3684956097	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside 10V, Negative-QTOF	splash10-014i-1200000009-ce2529970b1891350118	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside 20V, Negative-QTOF	splash10-00or-4500000009-eef0036fb7bc2f010f37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside 40V, Negative-QTOF	splash10-0596-9200100000-d8f5d3482563d1210d46	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

FDB001721

KNApSAcK ID

Not Available

Chemspider ID

30780082

KEGG Compound ID

C16294

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724701

PDB ID

Not Available

ChEBI ID

80430

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 Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside (HMDB0301991)

MOL for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

3D MOL for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

3D SDF for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

3D-SDF for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

PDB for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

3D PDB for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

SMILES for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

INCHI for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

Structure for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

3D Structure for HMDB0301991 (Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra