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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:26:32 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035453

Secondary Accession Numbers

HMDB35453

Metabolite Identification

Common Name

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside)

Description

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) has been detected, but not quantified in, brassicas. This could make pelargonidin 3-O-[b-D-glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(e)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside).

Structure

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


  Mrv0541 02241209472D          

 72 78  0  0  0  0            999 V2000
    2.1429   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -3.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -4.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -4.3306    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -5.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -5.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -5.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    4.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    5.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -3.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    4.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    5.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 33  1  0  0  0  0
 21 37  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
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 54  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  2  0  0  0  0
 51 71  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 63  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 61  1  0  0  0  0
 59 60  1  0  0  0  0
 63 64  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 71 72  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0035453
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy...
123129  0  0  0  0  0  0  0  0999 V2000
    8.1067   -6.3705   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467   -6.0192    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160   -5.1739    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -4.6402    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -3.8019    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.2003    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -3.3021    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -2.7103    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -2.8897    0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -1.9422    2.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -1.3922    2.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.3606    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    0.2100    1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    1.5733    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.8709    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    2.1664   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.0945   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    1.3304   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.3147   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505   -0.9340   -2.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   -1.9908   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -2.2930   -2.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -3.0875   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -3.4845   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5898   -4.2900    0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7539   -4.8161    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8508   -4.5484    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975   -5.6605    2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0785   -6.1487    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1778   -6.8517    3.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1936   -5.8576    1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -4.3211   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815   -5.2002   -2.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -3.8986   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -3.1725   -0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591   -3.1008   -3.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -3.9981   -4.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    0.5861   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    1.8356   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628    2.0884   -3.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009    2.8439   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.5928   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    3.5098   -0.6739 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3964    3.3756    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    4.5625    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    5.8247    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    6.9756    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    6.9260    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    8.0994    2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    5.7178    2.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    4.5412    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    1.7546    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    2.9411   -0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    3.0294   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    3.8019   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    4.9938   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    5.6748   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    6.8792   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    5.8867   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    6.3496   -3.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    5.1894   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    5.8720   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    3.7881   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    3.8824   -3.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.5340    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.7064    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.7114    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    0.0861    2.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098   -3.5009    3.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2768   -4.0349    3.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6665   -4.8795    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9642   -5.3919    2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -6.8865   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -5.4900   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -7.0451   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
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 72123  1  0
M  CHG  1  43   1
M  END


  Mrv0541 02241209472D          

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M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0035453

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,28-30,34-41,43-47,55-62H,14-17H2,1H3,(H3-,48,49,50,51,52,53)/p+1

> <INCHI_KEY>
XGPCPGROCKPKCA-UHFFFAOYSA-O

> <FORMULA>
C46H51O26

> <MOLECULAR_WEIGHT>
1019.8815

> <EXACT_MASS>
1019.266856804

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
97.69574595976076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
-0.6591000000000027

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.659928422169025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3242250173354897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678966004708503

> <JCHEM_POLAR_SURFACE_AREA>
410.4100000000001

> <JCHEM_REFRACTIVITY>
242.3417000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035453
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy...
123129  0  0  0  0  0  0  0  0999 V2000
    8.1067   -6.3705   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467   -6.0192    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160   -5.1739    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -4.6402    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -3.8019    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.2003    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1482   -2.8047   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8426    6.7961   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  CHG  1  43   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  O   UNK     0       4.000  -5.004   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.665  -5.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.333  -5.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -5.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.001  -7.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.333  -8.084   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.333  -3.464   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.333  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.668  -5.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.668  -7.314   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.003  -8.084   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.333  -8.084   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0       2.665  -7.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.000  -8.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.667  -8.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000  -9.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -10.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.667  -9.624   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002 -10.394   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.000  -3.466   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.668  -2.694   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.003  -3.464   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335  -2.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -1.154   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.003  -0.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.668  -1.154   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.333  -0.384   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.003   1.156   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.670  -0.384   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.670  -3.464   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002  -2.694   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.665  -2.696   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.665  -1.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.000  -0.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -1.156   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -2.696   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.667  -3.466   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.667  -0.384   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.000   1.154   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.333  -0.386   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.333   1.154   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.001   1.924   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.001   3.464   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.333   1.154   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.333   4.234   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.333   5.774   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.001   6.544   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.001   8.086   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.333   8.857   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.668   8.086   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.665   6.544   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.333  10.394   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.002  -2.696   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.002  -1.156   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.337  -0.386   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669  -1.154   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  -2.694   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.337  -3.466   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.337  -5.006   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.003  -3.464   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.003  -0.384   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.337   1.156   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.669   1.926   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -9.336  -3.464   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.671  -2.694   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -9.336  -5.004   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.671  -5.774   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -10.671  -7.314   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.003  -5.004   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.000   8.854   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       4.000  10.394   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5   10                                                       
CONECT    7    8   22                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   19                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   16   18   20                                                  
CONECT   20   19                                                            
CONECT   21    1   33   37                                                  
CONECT   22    7   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24   32                                                       
CONECT   32   31   65                                                       
CONECT   33   21   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   21   36   38                                                  
CONECT   38   37   54                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52   71                                                  
CONECT   52   47   51                                                       
CONECT   53   50                                                            
CONECT   54   38   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   54   58   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56   64                                                       
CONECT   64   63                                                            
CONECT   65   32   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   51   72                                                       
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  156    0
END

COMPND    HMDB0035453
HETATM    1  C1  UNL     1       8.107  -6.371  -0.474  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.047  -6.019   0.524  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.716  -5.174   1.579  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.427  -4.640   1.669  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.037  -3.802   2.687  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.712  -3.200   2.761  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.771  -3.302   1.862  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.470  -2.710   1.933  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.671  -2.890   0.944  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.959  -1.942   2.972  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.642  -1.392   2.869  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.677  -0.361   1.754  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.465   0.210   1.513  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.500   1.573   1.129  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.643   1.871   0.543  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.765   2.166  -0.031  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.371   1.094  -0.792  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.529   1.330  -1.441  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.124   0.315  -2.170  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.551  -0.934  -2.221  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.132  -1.991  -2.996  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.321  -2.293  -2.361  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.265  -3.088  -1.247  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.668  -3.484  -0.812  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.590  -4.290   0.341  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.754  -4.816   0.906  1.00  0.00           C  
HETATM   27  O9  UNL     1      -8.851  -4.548   0.358  1.00  0.00           O  
HETATM   28  C19 UNL     1      -7.697  -5.660   2.111  1.00  0.00           C  
HETATM   29  C20 UNL     1      -9.079  -6.149   2.481  1.00  0.00           C  
HETATM   30  O10 UNL     1      -9.178  -6.852   3.522  1.00  0.00           O  
HETATM   31  O11 UNL     1     -10.194  -5.858   1.746  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.440  -4.321  -1.420  1.00  0.00           C  
HETATM   33  O12 UNL     1      -4.982  -5.200  -2.349  1.00  0.00           O  
HETATM   34  C22 UNL     1      -3.037  -3.899  -1.836  1.00  0.00           C  
HETATM   35  O13 UNL     1      -2.463  -3.172  -0.812  1.00  0.00           O  
HETATM   36  C23 UNL     1      -3.159  -3.101  -3.105  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.693  -3.998  -4.074  1.00  0.00           O  
HETATM   38  C24 UNL     1      -5.298   0.586  -2.827  1.00  0.00           C  
HETATM   39  C25 UNL     1      -5.883   1.836  -2.767  1.00  0.00           C  
HETATM   40  O15 UNL     1      -7.063   2.088  -3.438  1.00  0.00           O  
HETATM   41  C26 UNL     1      -5.301   2.844  -2.040  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.117   2.593  -1.371  1.00  0.00           C  
HETATM   43  O16 UNL     1      -3.534   3.510  -0.674  1.00  0.00           O1+
HETATM   44  C28 UNL     1      -2.396   3.376   0.003  1.00  0.00           C  
HETATM   45  C29 UNL     1      -1.942   4.562   0.717  1.00  0.00           C  
HETATM   46  C30 UNL     1      -2.375   5.825   0.270  1.00  0.00           C  
HETATM   47  C31 UNL     1      -2.048   6.976   0.926  1.00  0.00           C  
HETATM   48  C32 UNL     1      -1.276   6.926   2.057  1.00  0.00           C  
HETATM   49  O17 UNL     1      -0.915   8.099   2.762  1.00  0.00           O  
HETATM   50  C33 UNL     1      -0.829   5.718   2.534  1.00  0.00           C  
HETATM   51  C34 UNL     1      -1.182   4.541   1.837  1.00  0.00           C  
HETATM   52  C35 UNL     1       1.716   1.755   0.224  1.00  0.00           C  
HETATM   53  O18 UNL     1       1.811   2.941  -0.412  1.00  0.00           O  
HETATM   54  C36 UNL     1       2.029   3.029  -1.746  1.00  0.00           C  
HETATM   55  O19 UNL     1       3.244   3.802  -1.840  1.00  0.00           O  
HETATM   56  C37 UNL     1       3.075   4.994  -1.164  1.00  0.00           C  
HETATM   57  C38 UNL     1       4.386   5.675  -0.948  1.00  0.00           C  
HETATM   58  O20 UNL     1       4.273   6.879  -0.252  1.00  0.00           O  
HETATM   59  C39 UNL     1       2.058   5.887  -1.840  1.00  0.00           C  
HETATM   60  O21 UNL     1       2.451   6.350  -3.076  1.00  0.00           O  
HETATM   61  C40 UNL     1       0.731   5.189  -1.964  1.00  0.00           C  
HETATM   62  O22 UNL     1       0.010   5.872  -2.985  1.00  0.00           O  
HETATM   63  C41 UNL     1       0.925   3.788  -2.436  1.00  0.00           C  
HETATM   64  O23 UNL     1       1.188   3.882  -3.826  1.00  0.00           O  
HETATM   65  C42 UNL     1       2.985   1.534   1.088  1.00  0.00           C  
HETATM   66  O24 UNL     1       3.657   2.706   1.342  1.00  0.00           O  
HETATM   67  C43 UNL     1       2.663   0.711   2.303  1.00  0.00           C  
HETATM   68  O25 UNL     1       3.844   0.086   2.722  1.00  0.00           O  
HETATM   69  C44 UNL     1       8.010  -3.501   3.650  1.00  0.00           C  
HETATM   70  C45 UNL     1       9.277  -4.035   3.548  1.00  0.00           C  
HETATM   71  C46 UNL     1       9.667  -4.880   2.520  1.00  0.00           C  
HETATM   72  O26 UNL     1      10.964  -5.392   2.462  1.00  0.00           O  
HETATM   73  H1  UNL     1       8.652  -6.887  -1.296  1.00  0.00           H  
HETATM   74  H2  UNL     1       7.601  -5.490  -0.929  1.00  0.00           H  
HETATM   75  H3  UNL     1       7.309  -7.045  -0.100  1.00  0.00           H  
HETATM   76  H4  UNL     1       6.720  -4.926   0.903  1.00  0.00           H  
HETATM   77  H5  UNL     1       5.492  -2.619   3.643  1.00  0.00           H  
HETATM   78  H6  UNL     1       5.023  -3.897   0.977  1.00  0.00           H  
HETATM   79  H7  UNL     1       0.868  -2.117   2.648  1.00  0.00           H  
HETATM   80  H8  UNL     1       1.452  -0.847   3.815  1.00  0.00           H  
HETATM   81  H9  UNL     1       2.109  -0.701   0.823  1.00  0.00           H  
HETATM   82  H10 UNL     1       0.721   2.096   2.103  1.00  0.00           H  
HETATM   83  H11 UNL     1      -1.883   0.135  -0.817  1.00  0.00           H  
HETATM   84  H12 UNL     1      -4.457  -1.541  -3.972  1.00  0.00           H  
HETATM   85  H13 UNL     1      -4.844  -2.497  -0.422  1.00  0.00           H  
HETATM   86  H14 UNL     1      -7.201  -2.543  -0.462  1.00  0.00           H  
HETATM   87  H15 UNL     1      -7.284  -3.879  -1.625  1.00  0.00           H  
HETATM   88  H16 UNL     1      -7.118  -6.609   1.950  1.00  0.00           H  
HETATM   89  H17 UNL     1      -7.233  -5.169   2.984  1.00  0.00           H  
HETATM   90  H18 UNL     1     -10.782  -6.603   1.334  1.00  0.00           H  
HETATM   91  H19 UNL     1      -4.406  -4.861  -0.431  1.00  0.00           H  
HETATM   92  H20 UNL     1      -4.331  -5.911  -2.582  1.00  0.00           H  
HETATM   93  H21 UNL     1      -2.457  -4.837  -2.013  1.00  0.00           H  
HETATM   94  H22 UNL     1      -3.010  -3.234   0.037  1.00  0.00           H  
HETATM   95  H23 UNL     1      -2.148  -2.805  -3.400  1.00  0.00           H  
HETATM   96  H24 UNL     1      -3.038  -4.227  -4.748  1.00  0.00           H  
HETATM   97  H25 UNL     1      -5.762  -0.221  -3.400  1.00  0.00           H  
HETATM   98  H26 UNL     1      -7.983   1.957  -3.056  1.00  0.00           H  
HETATM   99  H27 UNL     1      -5.725   3.840  -1.966  1.00  0.00           H  
HETATM  100  H28 UNL     1      -2.985   5.837  -0.622  1.00  0.00           H  
HETATM  101  H29 UNL     1      -2.377   7.952   0.581  1.00  0.00           H  
HETATM  102  H30 UNL     1      -1.610   8.328   3.492  1.00  0.00           H  
HETATM  103  H31 UNL     1      -0.221   5.672   3.430  1.00  0.00           H  
HETATM  104  H32 UNL     1      -0.845   3.620   2.286  1.00  0.00           H  
HETATM  105  H33 UNL     1       1.734   0.925  -0.481  1.00  0.00           H  
HETATM  106  H34 UNL     1       2.140   2.082  -2.281  1.00  0.00           H  
HETATM  107  H35 UNL     1       2.640   4.743  -0.177  1.00  0.00           H  
HETATM  108  H36 UNL     1       4.863   5.959  -1.935  1.00  0.00           H  
HETATM  109  H37 UNL     1       5.133   5.056  -0.424  1.00  0.00           H  
HETATM  110  H38 UNL     1       3.421   6.979   0.222  1.00  0.00           H  
HETATM  111  H39 UNL     1       1.843   6.796  -1.192  1.00  0.00           H  
HETATM  112  H40 UNL     1       3.124   7.099  -3.001  1.00  0.00           H  
HETATM  113  H41 UNL     1       0.135   5.264  -1.028  1.00  0.00           H  
HETATM  114  H42 UNL     1       0.416   6.744  -3.182  1.00  0.00           H  
HETATM  115  H43 UNL     1      -0.049   3.259  -2.382  1.00  0.00           H  
HETATM  116  H44 UNL     1       1.815   3.160  -4.101  1.00  0.00           H  
HETATM  117  H45 UNL     1       3.716   0.891   0.496  1.00  0.00           H  
HETATM  118  H46 UNL     1       4.663   2.583   1.335  1.00  0.00           H  
HETATM  119  H47 UNL     1       2.238   1.248   3.142  1.00  0.00           H  
HETATM  120  H48 UNL     1       4.465   0.008   1.971  1.00  0.00           H  
HETATM  121  H49 UNL     1       7.709  -2.834   4.448  1.00  0.00           H  
HETATM  122  H50 UNL     1      10.022  -3.796   4.299  1.00  0.00           H  
HETATM  123  H51 UNL     1      11.206  -5.992   1.683  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3
CONECT    3    4    4   71
CONECT    4    5   76
CONECT    5    6   69   69
CONECT    6    7    7   77
CONECT    7    8   78
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   79   80
CONECT   12   13   67   81
CONECT   13   14
CONECT   14   15   52   82
CONECT   15   16
CONECT   16   17   17   44
CONECT   17   18   83
CONECT   18   19   19   42
CONECT   19   20   38
CONECT   20   21
CONECT   21   22   36   84
CONECT   22   23
CONECT   23   24   32   85
CONECT   24   25   86   87
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   88   89
CONECT   29   30   30   31
CONECT   31   90
CONECT   32   33   34   91
CONECT   33   92
CONECT   34   35   36   93
CONECT   35   94
CONECT   36   37   95
CONECT   37   96
CONECT   38   39   39   97
CONECT   39   40   41
CONECT   40   98
CONECT   41   42   42   99
CONECT   42   43
CONECT   43   44   44
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47  100
CONECT   47   48   48  101
CONECT   48   49   50
CONECT   49  102
CONECT   50   51   51  103
CONECT   51  104
CONECT   52   53   65  105
CONECT   53   54
CONECT   54   55   63  106
CONECT   55   56
CONECT   56   57   59  107
CONECT   57   58  108  109
CONECT   58  110
CONECT   59   60   61  111
CONECT   60  112
CONECT   61   62   63  113
CONECT   62  114
CONECT   63   64  115
CONECT   64  116
CONECT   65   66   67  117
CONECT   66  118
CONECT   67   68  119
CONECT   68  120
CONECT   69   70  121
CONECT   70   71   71  122
CONECT   71   72
CONECT   72  123
END

HMDB0035453
     RDKit          3D
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoy...
123129  0  0  0  0  0  0  0  0999 V2000
    8.1067   -6.3705   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7160   -5.1739    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -4.6402    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -3.8019    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.2003    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  43   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4',5,7-Tetrahydroxyflavylium(1+), 8ci	HMDB
3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside](e-), 5-O-(6-O-malonyl-b-D-glucopyranoside)	HMDB

Chemical Formula

C₄₆H₅₁O₂₆

Average Molecular Weight

1019.8815

Monoisotopic Molecular Weight

1019.266856804

IUPAC Name

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

Traditional Name

CAS Registry Number

218963-77-0

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,28-30,34-41,43-47,55-62H,14-17H2,1H3,(H3-,48,49,50,51,52,53)/p+1

InChI Key

XGPCPGROCKPKCA-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanin
Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Tricarboxylic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Styrene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Oxane
1,3-dicarbonyl compound
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Ether
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035453)
Cytoplasm (HMDB: HMDB0035453)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035453)

Source

Exogenous

Food

Food (HMDB: HMDB0035453)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0035453)

Not Available

Nutrient (HMDB: HMDB0035453)

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	0.35 g/L	ALOGPS
logP	1.27	ALOGPS
logP	-0.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	410.41 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	242.34 m³·mol⁻¹	ChemAxon
Polarizability	97.7 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+H]+	305.705	30932474
DeepCCS	[M-H]-	303.905	30932474
DeepCCS	[M-2H]-	337.938	30932474
DeepCCS	[M+Na]+	311.853	30932474
AllCCS	[M+H]+	287.9	32859911
AllCCS	[M+H-H2O]+	288.7	32859911
AllCCS	[M+NH4]+	287.2	32859911
AllCCS	[M+Na]+	287.0	32859911
AllCCS	[M-H]-	274.8	32859911
AllCCS	[M+Na-2H]-	280.3	32859911
AllCCS	[M+HCOO]-	286.2	32859911

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 - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Positive-QTOF	splash10-0089-9200000000-d6366b0a8092db3565c0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Positive-QTOF	splash10-01q9-9200000001-b540bf5bf2eea54694cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Positive-QTOF	splash10-03ed-9710000010-ec041b863d04506acf45	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Negative-QTOF	splash10-016r-9300000000-938d8c274b924e459bb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Negative-QTOF	splash10-01t9-6900000000-ffabe66915b6e9e14f38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Negative-QTOF	splash10-0lxx-9800000000-582ce8c3fa15ded7c191	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 10V, Positive-QTOF	splash10-0g4i-9310020513-a3f7a86285d49dee1d03	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 20V, Positive-QTOF	splash10-00di-1100031900-23e3e5cd05047a88be1c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 40V, Positive-QTOF	splash10-00dj-3930020422-b64ea04903a6439101ca	2021-09-21	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

FDB014137

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

131751763

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) → Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside	details

Showing metabocard for Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) (HMDB0035453)

MOL for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

3D MOL for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

3D SDF for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

3D-SDF for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

PDB for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

3D PDB for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

SMILES for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

INCHI for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

Structure for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

3D Structure for HMDB0035453 (Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions