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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:26:55 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035458

Secondary Accession Numbers

HMDB35458

Metabolite Identification

Common Name

Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside

Description

Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 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. Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside has been detected, but not quantified in, several different foods, such as root vegetables, garden onion (var.), welsh onions (Allium fistulosum), onion-family vegetables, and green onion. This could make cyanidin 3-O-[4-hydroxy-e-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside.

Structure

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


  Mrv0541 05061308282D          

 65 71  0  0  0  0            999 V2000
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
   11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   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
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 16  1  2  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17  9  2  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  2  0  0  0  0
 23 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  2  0  0  0  0
 24 20  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
  8 29  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 17  1  0  0  0  0
 38 25  2  0  0  0  0
 39 35  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 39  1  0  0  0  0
 43 13  1  0  0  0  0
 44 14  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 21  1  0  0  0  0
 48 22  1  0  0  0  0
 49 29  2  0  0  0  0
 50 30  1  0  0  0  0
 51 31  1  0  0  0  0
 52 32  1  0  0  0  0
 53 33  1  0  0  0  0
 54 34  1  0  0  0  0
 55 35  1  0  0  0  0
 56 36  1  0  0  0  0
 57 37  1  0  0  0  0
 58 15  1  0  0  0  0
 58 29  1  0  0  0  0
 59 23  2  0  0  0  0
 59 38  1  0  0  0  0
 60 24  1  0  0  0  0
 60 40  1  0  0  0  0
 61 25  1  0  0  0  0
 61 42  1  0  0  0  0
 62 26  1  0  0  0  0
 62 40  1  0  0  0  0
 63 27  1  0  0  0  0
 63 42  1  0  0  0  0
 64 28  1  0  0  0  0
 64 41  1  0  0  0  0
 65 39  1  0  0  0  0
 65 41  1  0  0  0  0
M  CHG  1  59   1
M  END

HMDB0035458
     RDKit          3D
Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-gluco...
112118  0  0  0  0  0  0  0  0999 V2000
    6.0753    1.7728    1.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    2.3113    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    2.7269    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399    2.5457    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455    2.9404    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5088    3.5610   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8527    3.9312   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614    3.6726    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0972    4.0394    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3029    3.0465    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838    2.6847    1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    2.5010   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    2.2129   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    0.8848   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.0724   -0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.1531    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.9984   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -1.3167   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.4105   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -2.8258   -0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -2.3875   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -1.0653   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.5771    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    0.7595    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    1.5646    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    2.9083    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    3.3400    2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    3.6772    2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    4.2285    4.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    4.5956    4.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    4.7828    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    4.5359    1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    4.9357    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245    6.1241    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    3.7878   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    4.3802   -0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320    1.1606    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    0.2930    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6865    0.7371    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608   -1.0022   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344   -1.4708   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940   -2.7008   -0.6238 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2600   -3.2006   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -4.6292   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -5.2600   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -6.6147   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -7.2813   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -8.5995   -2.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -6.6116   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -7.2687   -2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423   -5.2917   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -3.5039   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -3.7546   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -5.2303   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -5.4655   -2.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -3.2417   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -4.0530   -3.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7700   -2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -1.6682   -3.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -0.0035    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.2315    2.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.4224    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -1.7815    1.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.2436   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -0.4854   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    3.1731   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788    2.0732    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016    3.7770   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1820    4.4228   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3594    4.9618    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562    2.8570    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361    2.1942    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    3.0004   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.5543    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.6404   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.7000    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.4672   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -1.9061    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.3624    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    3.1238    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    2.7742    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    3.4546    4.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    5.1562    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    5.4912    4.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    5.7710    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    4.9033    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1655    5.1417   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    6.8851    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    3.1624   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60107  1  0
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 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  42   1
M  END


  Mrv0541 05061308282D          

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M  CHG  1  59   1
M  END
> <DATABASE_ID>
HMDB0035458

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1

> <INCHI_KEY>
YIQGOIVRQGYHKC-UHFFFAOYSA-O

> <FORMULA>
C42H47O23

> <MOLECULAR_WEIGHT>
919.8088

> <EXACT_MASS>
919.25081281

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
88.55836251530184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.9793000000000034

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.975606213497508

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647419935028555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
378.04000000000013

> <JCHEM_REFRACTIVITY>
222.36380000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035458
     RDKit          3D
Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-gluco...
112118  0  0  0  0  0  0  0  0999 V2000
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   -9.4414    0.1362   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8338   -1.7209   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -4.8285   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -7.1122   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -9.1780   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036   -8.2483   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -4.7666   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -3.2815   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -5.5871   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -5.7510   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -6.3695   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -3.2534   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -3.5678   -3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -1.1149   -2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.7792   -3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.7020    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.2210    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.1227    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.3676    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.2144   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -1.3667    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  42   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.339  13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   60  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    5   16                                                       
CONECT    2    6   16                                                       
CONECT    3    8   16                                                       
CONECT    4    7   17                                                       
CONECT    5    1   18                                                       
CONECT    6    2   18                                                       
CONECT    7    4   21                                                       
CONECT    8    3   29                                                       
CONECT    9   17   22                                                       
CONECT   10   19   23                                                       
CONECT   11   19   24                                                       
CONECT   12   20   25                                                       
CONECT   13   26   43                                                       
CONECT   14   27   44                                                       
CONECT   15   28   58                                                       
CONECT   16    1    2    3                                                  
CONECT   17    4    9   38                                                  
CONECT   18    5    6   45                                                  
CONECT   19   10   11   46                                                  
CONECT   20   12   23   24                                                  
CONECT   21    7   22   47                                                  
CONECT   22    9   21   48                                                  
CONECT   23   10   20   59                                                  
CONECT   24   11   20   60                                                  
CONECT   25   12   38   61                                                  
CONECT   26   13   30   62                                                  
CONECT   27   14   31   63                                                  
CONECT   28   15   32   64                                                  
CONECT   29    8   49   58                                                  
CONECT   30   26   33   50                                                  
CONECT   31   27   35   51                                                  
CONECT   32   28   34   52                                                  
CONECT   33   30   36   53                                                  
CONECT   34   32   37   54                                                  
CONECT   35   31   39   55                                                  
CONECT   36   33   40   56                                                  
CONECT   37   34   41   57                                                  
CONECT   38   17   25   59                                                  
CONECT   39   35   42   65                                                  
CONECT   40   36   60   62                                                  
CONECT   41   37   64   65                                                  
CONECT   42   39   61   63                                                  
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   15   29                                                       
CONECT   59   23   38                                                       
CONECT   60   24   40                                                       
CONECT   61   25   42                                                       
CONECT   62   26   40                                                       
CONECT   63   27   42                                                       
CONECT   64   28   41                                                       
CONECT   65   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0035458
HETATM    1  O1  UNL     1       6.075   1.773   1.474  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.325   2.311   0.376  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.718   2.727   0.128  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.640   2.546   1.022  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.045   2.940   0.838  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.509   3.561  -0.288  1.00  0.00           C  
HETATM    7  C6  UNL     1      11.853   3.931  -0.446  1.00  0.00           C  
HETATM    8  C7  UNL     1      12.761   3.673   0.556  1.00  0.00           C  
HETATM    9  O2  UNL     1      14.097   4.039   0.404  1.00  0.00           O  
HETATM   10  C8  UNL     1      12.303   3.047   1.698  1.00  0.00           C  
HETATM   11  C9  UNL     1      10.984   2.685   1.848  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.342   2.501  -0.535  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.031   2.213  -0.558  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.433   0.885  -0.764  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.051   1.072  -0.684  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.402   0.153   0.119  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.190  -0.998  -0.554  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.081  -1.317  -0.981  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.691  -2.411  -0.073  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.946  -2.826  -0.422  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.206  -2.387  -0.374  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.454  -1.065  -0.008  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.758  -0.577   0.040  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.014   0.760   0.395  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.962   1.565   0.694  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.829   2.908   0.952  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.949   3.340   2.234  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.196   3.677   2.677  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.050   4.229   4.101  1.00  0.00           C  
HETATM   30  O9  UNL     1      -6.309   4.596   4.609  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.834   4.783   1.877  1.00  0.00           C  
HETATM   32  O10 UNL     1      -7.226   4.536   1.863  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.293   4.936   0.505  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.524   6.124   0.463  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.542   3.788  -0.067  1.00  0.00           C  
HETATM   36  O12 UNL     1      -3.587   4.380  -0.960  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.332   1.161   0.408  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.371   0.293   0.086  1.00  0.00           C  
HETATM   39  O13 UNL     1      -8.686   0.737   0.114  1.00  0.00           O  
HETATM   40  C27 UNL     1      -7.061  -1.002  -0.255  1.00  0.00           C  
HETATM   41  C28 UNL     1      -5.734  -1.471  -0.288  1.00  0.00           C  
HETATM   42  O14 UNL     1      -5.494  -2.701  -0.624  1.00  0.00           O1+
HETATM   43  C29 UNL     1      -4.260  -3.201  -0.680  1.00  0.00           C  
HETATM   44  C30 UNL     1      -4.153  -4.629  -1.079  1.00  0.00           C  
HETATM   45  C31 UNL     1      -2.964  -5.260  -1.143  1.00  0.00           C  
HETATM   46  C32 UNL     1      -2.893  -6.615  -1.536  1.00  0.00           C  
HETATM   47  C33 UNL     1      -4.046  -7.281  -1.848  1.00  0.00           C  
HETATM   48  O15 UNL     1      -4.075  -8.600  -2.240  1.00  0.00           O  
HETATM   49  C34 UNL     1      -5.262  -6.612  -1.773  1.00  0.00           C  
HETATM   50  O16 UNL     1      -6.461  -7.269  -2.083  1.00  0.00           O  
HETATM   51  C35 UNL     1      -5.342  -5.292  -1.393  1.00  0.00           C  
HETATM   52  O17 UNL     1       0.140  -3.504  -0.039  1.00  0.00           O  
HETATM   53  C36 UNL     1       0.831  -3.755  -1.194  1.00  0.00           C  
HETATM   54  C37 UNL     1       1.099  -5.230  -1.318  1.00  0.00           C  
HETATM   55  O18 UNL     1       1.808  -5.466  -2.522  1.00  0.00           O  
HETATM   56  C38 UNL     1       0.308  -3.242  -2.477  1.00  0.00           C  
HETATM   57  O19 UNL     1      -0.647  -4.053  -3.053  1.00  0.00           O  
HETATM   58  C39 UNL     1      -0.114  -1.770  -2.412  1.00  0.00           C  
HETATM   59  O20 UNL     1      -1.340  -1.668  -3.022  1.00  0.00           O  
HETATM   60  C40 UNL     1       2.029  -0.004   1.469  1.00  0.00           C  
HETATM   61  O21 UNL     1       1.974   1.231   2.123  1.00  0.00           O  
HETATM   62  C41 UNL     1       3.456  -0.422   1.373  1.00  0.00           C  
HETATM   63  O22 UNL     1       3.631  -1.782   1.698  1.00  0.00           O  
HETATM   64  C42 UNL     1       3.934  -0.244  -0.022  1.00  0.00           C  
HETATM   65  O23 UNL     1       5.286  -0.485  -0.125  1.00  0.00           O  
HETATM   66  H1  UNL     1       7.931   3.173  -0.808  1.00  0.00           H  
HETATM   67  H2  UNL     1       8.379   2.073   1.973  1.00  0.00           H  
HETATM   68  H3  UNL     1       9.802   3.777  -1.094  1.00  0.00           H  
HETATM   69  H4  UNL     1      12.182   4.423  -1.348  1.00  0.00           H  
HETATM   70  H5  UNL     1      14.359   4.962   0.722  1.00  0.00           H  
HETATM   71  H6  UNL     1      13.056   2.857   2.470  1.00  0.00           H  
HETATM   72  H7  UNL     1      10.636   2.194   2.750  1.00  0.00           H  
HETATM   73  H8  UNL     1       3.439   3.000  -1.180  1.00  0.00           H  
HETATM   74  H9  UNL     1       3.638   2.554   0.495  1.00  0.00           H  
HETATM   75  H10 UNL     1       3.587   0.640  -1.887  1.00  0.00           H  
HETATM   76  H11 UNL     1       0.413   0.700   0.311  1.00  0.00           H  
HETATM   77  H12 UNL     1      -0.719  -0.467  -0.815  1.00  0.00           H  
HETATM   78  H13 UNL     1      -0.725  -1.906   0.907  1.00  0.00           H  
HETATM   79  H14 UNL     1      -2.685  -0.362   0.267  1.00  0.00           H  
HETATM   80  H15 UNL     1      -2.712   3.124   0.688  1.00  0.00           H  
HETATM   81  H16 UNL     1      -5.805   2.774   2.791  1.00  0.00           H  
HETATM   82  H17 UNL     1      -4.669   3.455   4.795  1.00  0.00           H  
HETATM   83  H18 UNL     1      -4.420   5.156   4.105  1.00  0.00           H  
HETATM   84  H19 UNL     1      -6.539   5.491   4.261  1.00  0.00           H  
HETATM   85  H20 UNL     1      -5.753   5.771   2.403  1.00  0.00           H  
HETATM   86  H21 UNL     1      -7.629   4.903   1.038  1.00  0.00           H  
HETATM   87  H22 UNL     1      -6.165   5.142  -0.177  1.00  0.00           H  
HETATM   88  H23 UNL     1      -5.141   6.885   0.448  1.00  0.00           H  
HETATM   89  H24 UNL     1      -5.148   3.162  -0.757  1.00  0.00           H  
HETATM   90  H25 UNL     1      -2.681   4.127  -0.646  1.00  0.00           H  
HETATM   91  H26 UNL     1      -6.643   2.158   0.672  1.00  0.00           H  
HETATM   92  H27 UNL     1      -9.441   0.136  -0.110  1.00  0.00           H  
HETATM   93  H28 UNL     1      -7.834  -1.721  -0.517  1.00  0.00           H  
HETATM   94  H29 UNL     1      -2.016  -4.829  -0.901  1.00  0.00           H  
HETATM   95  H30 UNL     1      -1.936  -7.112  -1.588  1.00  0.00           H  
HETATM   96  H31 UNL     1      -3.247  -9.178  -2.331  1.00  0.00           H  
HETATM   97  H32 UNL     1      -6.404  -8.248  -2.359  1.00  0.00           H  
HETATM   98  H33 UNL     1      -6.274  -4.767  -1.330  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.848  -3.281  -1.043  1.00  0.00           H  
HETATM  100  H35 UNL     1       1.722  -5.587  -0.456  1.00  0.00           H  
HETATM  101  H36 UNL     1       0.143  -5.751  -1.406  1.00  0.00           H  
HETATM  102  H37 UNL     1       1.609  -6.369  -2.814  1.00  0.00           H  
HETATM  103  H38 UNL     1       1.183  -3.253  -3.199  1.00  0.00           H  
HETATM  104  H39 UNL     1      -1.492  -3.568  -3.245  1.00  0.00           H  
HETATM  105  H40 UNL     1       0.583  -1.115  -2.975  1.00  0.00           H  
HETATM  106  H41 UNL     1      -1.571  -0.779  -3.338  1.00  0.00           H  
HETATM  107  H42 UNL     1       1.426  -0.702   2.111  1.00  0.00           H  
HETATM  108  H43 UNL     1       2.391   1.221   2.997  1.00  0.00           H  
HETATM  109  H44 UNL     1       4.089   0.123   2.090  1.00  0.00           H  
HETATM  110  H45 UNL     1       3.600  -2.368   0.899  1.00  0.00           H  
HETATM  111  H46 UNL     1       3.500  -1.214  -0.555  1.00  0.00           H  
HETATM  112  H47 UNL     1       5.566  -1.367   0.202  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   66
CONECT    4    5   67
CONECT    5    6    6   11
CONECT    6    7   68
CONECT    7    8    8   69
CONECT    8    9   10
CONECT    9   70
CONECT   10   11   11   71
CONECT   11   72
CONECT   12   13
CONECT   13   14   73   74
CONECT   14   15   64   75
CONECT   15   16
CONECT   16   17   60   76
CONECT   17   18
CONECT   18   19   58   77
CONECT   19   20   52   78
CONECT   20   21
CONECT   21   22   22   43
CONECT   22   23   79
CONECT   23   24   24   41
CONECT   24   25   37
CONECT   25   26
CONECT   26   27   35   80
CONECT   27   28
CONECT   28   29   31   81
CONECT   29   30   82   83
CONECT   30   84
CONECT   31   32   33   85
CONECT   32   86
CONECT   33   34   35   87
CONECT   34   88
CONECT   35   36   89
CONECT   36   90
CONECT   37   38   38   91
CONECT   38   39   40
CONECT   39   92
CONECT   40   41   41   93
CONECT   41   42
CONECT   42   43   43
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46   94
CONECT   46   47   47   95
CONECT   47   48   49
CONECT   48   96
CONECT   49   50   51   51
CONECT   50   97
CONECT   51   98
CONECT   52   53
CONECT   53   54   56   99
CONECT   54   55  100  101
CONECT   55  102
CONECT   56   57   58  103
CONECT   57  104
CONECT   58   59  105
CONECT   59  106
CONECT   60   61   62  107
CONECT   61  108
CONECT   62   63   64  109
CONECT   63  110
CONECT   64   65  111
CONECT   65  112
END

HMDB0035458
     RDKit          3D
Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-gluco...
112118  0  0  0  0  0  0  0  0999 V2000
    6.0753    1.7728    1.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    2.3113    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    2.7269    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399    2.5457    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455    2.9404    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5088    3.5610   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8527    3.9312   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614    3.6726    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0972    4.0394    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3029    3.0465    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838    2.6847    1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    2.5010   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    2.2129   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    0.8848   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.0724   -0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.1531    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.9984   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -1.3167   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.4105   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -2.8258   -0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -2.3875   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -1.0653   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.5771    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    0.7595    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    1.5646    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    2.9083    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    3.3400    2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    3.6772    2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    4.2285    4.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    4.5956    4.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    4.7828    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    4.5359    1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    4.9357    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245    6.1241    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    3.7878   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    4.3802   -0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320    1.1606    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    0.2930    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6865    0.7371    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608   -1.0022   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344   -1.4708   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940   -2.7008   -0.6238 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.2600   -3.2006   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529   -4.6292   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -5.2600   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -6.6147   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -7.2813   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -8.5995   -2.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -6.6116   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -7.2687   -2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423   -5.2917   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -3.5039   -0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -3.7546   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -5.2303   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -5.4655   -2.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -3.2417   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -4.0530   -3.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7700   -2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -1.6682   -3.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -0.0035    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.2315    2.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.4224    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -1.7815    1.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.2436   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -0.4854   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    3.1731   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788    2.0732    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016    3.7770   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1820    4.4228   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3594    4.9618    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562    2.8570    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361    2.1942    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    3.0004   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.5543    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    0.6404   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.7000    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.4672   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -1.9061    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.3624    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    3.1238    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    2.7742    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    3.4546    4.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    5.1562    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    5.4912    4.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    5.7710    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    4.9033    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1655    5.1417   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    6.8851    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    3.1624   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    4.1266   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430    2.1576    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4414    0.1362   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8338   -1.7209   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -4.8285   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -7.1122   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -9.1780   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036   -8.2483   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -4.7666   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -3.2815   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -5.5871   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -5.7510   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -6.3695   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -3.2534   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -3.5678   -3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -1.1149   -2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.7792   -3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.7020    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.2210    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.1227    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -2.3676    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.2144   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -1.3667    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 19 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 16 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 11  5  1  0
 64 14  1  0
 58 18  1  0
 43 21  1  0
 51 44  1  0
 41 23  1  0
 35 26  1  0
  3 66  1  0
  4 67  1  0
  6 68  1  0
  7 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 16 76  1  0
 18 77  1  0
 19 78  1  0
 22 79  1  0
 26 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 39 92  1  0
 40 93  1  0
 45 94  1  0
 46 95  1  0
 48 96  1  0
 50 97  1  0
 51 98  1  0
 53 99  1  0
 54100  1  0
 54101  1  0
 55102  1  0
 56103  1  0
 57104  1  0
 58105  1  0
 59106  1  0
 60107  1  0
 61108  1  0
 62109  1  0
 63110  1  0
 64111  1  0
 65112  1  0
M  CHG  1  42   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,3',4',5,7-Pentahydroxyflavylium(1+)	HMDB
3-O-[4-Hydroxy-e-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside	HMDB
Cyanidin 3-O-[4-hydroxy-e-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside	HMDB

Chemical Formula

C₄₂H₄₇O₂₃

Average Molecular Weight

919.8088

Monoisotopic Molecular Weight

919.25081281

IUPAC Name

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

Traditional Name

CAS Registry Number

307318-06-5

SMILES

OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035458)
Cytoplasm (HMDB: HMDB0035458)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035458)

Source

Exogenous

Exogenous (HMDB: HMDB0035458)

Food

Food (HMDB: HMDB0035458)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

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

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0035458)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035458)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	1	ALOGPS
logP	-0.98	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	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	14	ChemAxon
Refractivity	222.36 m³·mol⁻¹	ChemAxon
Polarizability	88.56 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
DeepCCS	[M-2H]-	316.216	30932474
DeepCCS	[M+Na]+	290.48	30932474
AllCCS	[M+H]+	274.0	32859911
AllCCS	[M+H-H2O]+	274.4	32859911
AllCCS	[M+NH4]+	273.5	32859911
AllCCS	[M+Na]+	273.4	32859911
AllCCS	[M-H]-	264.4	32859911
AllCCS	[M+Na-2H]-	269.5	32859911
AllCCS	[M+HCOO]-	275.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.19 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8466 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.05 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	352.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1713.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	212.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	204.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	408.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	445.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1063.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	817.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	432.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1257.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	481.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	543.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	280.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 10V, Positive-QTOF	splash10-00di-0100000009-bb540a21b12fc70f2ce6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 20V, Positive-QTOF	splash10-0a6r-1200000009-097f137f63ef4a7aff5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 40V, Positive-QTOF	splash10-03dj-5900000112-e645042af77fb9e98fad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 10V, Negative-QTOF	splash10-014i-1200000009-e6864b3dbb7df2e40c5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 20V, Negative-QTOF	splash10-00or-5600000009-b8c4ecbb53b3159aa06a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 40V, Negative-QTOF	splash10-052f-9200100000-242d42ae2ed58a12d320	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 10V, Positive-QTOF	splash10-0uxs-0100902207-7015129f2f91c7201332	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 20V, Positive-QTOF	splash10-0mi2-0311957248-390ec39ceefbe2258acd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside 40V, Positive-QTOF	splash10-014j-1900200201-94cc092f678fe3eb1710	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014143

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751767

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside (HMDB0035458)

MOL for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

3D MOL for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

3D SDF for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

3D-SDF for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

PDB for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

3D PDB for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

SMILES for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

INCHI for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

Structure for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

3D Structure for HMDB0035458 (Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra