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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:53:12 UTC

Update Date

2021-09-24 09:53:12 UTC

HMDB ID

HMDB0304453

Secondary Accession Numbers

None

Metabolite Identification

Common Name

pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside

Description

3-(3,4-dihydroxyphenyl)-1-{[(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-5-yl]oxy}oxan-2-yl)methyl]oxidaniumylidene}prop-2-en-1-olate belongs to the class of organic compounds known as anthocyanidin 5-o-6-p-coumaroyl glycosides. These are anthocyanidin 5-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. Based on a literature review very few articles have been published on 3-(3,4-dihydroxyphenyl)-1-{[(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-5-yl]oxy}oxan-2-yl)methyl]oxidaniumylidene}prop-2-en-1-olate.

Structure

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

  Mrv1533005141521462D          

 54 59  0  0  0  0            999 V2000
    1.4289    2.4750    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
    0.7145    1.2375    0.0000 O   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
   -0.7145    1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -1.4289    0.8250    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
    0.7145   -0.4125    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
    2.1434   -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
    3.5724   -0.4125    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
    2.8579   -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   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    4.2868    0.8250    0.0000 O   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
    5.0013    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   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    0.8250    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
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 14 19  2  0  0  0  0
 17 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  0  0  0  0
 47 52  1  0  0  0  0
 42 53  2  0  0  0  0
  1 54  1  0  0  0  0
M  CHG  2  20   1  29  -1
M  END

HMDB0304453
     RDKit          3D
pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside
 90 95  0  0  0  0  0  0  0  0999 V2000
    5.9079    1.0886    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    1.0168    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    0.8434   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512    0.7587   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302    0.8565   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    0.9898    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624    1.1300    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299    1.1369    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8150    1.2804    0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310    1.0046   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4320    1.0079   -1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    0.8680   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    1.1527    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    1.2904    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -0.0327    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -0.4743    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.7197    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.5349   -0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -1.8339   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.4908   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -2.6948   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -3.3732   -4.7851 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7887   -2.2541   -3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -1.5880   -2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -1.1528   -3.0502 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3348   -0.4985   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.0898   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102   -0.4624   -3.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758   -0.1650   -4.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3081    0.5447   -3.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    0.8519   -3.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8088    0.9195   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310    0.6082   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.2567   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733    0.4210    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    0.7641    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    0.0625    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169    0.3563    3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7142   -0.4240    2.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869   -1.7777    2.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    1.7943    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    1.9668    1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    2.6551    2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.9888    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    2.2687    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    2.7861    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.7114   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -1.3936   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -2.6421    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -3.8574    0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.2280    2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.8834    3.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.0349    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -1.4999    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503    0.6841   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    0.5731   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    0.9856    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5933    1.2465    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6193    1.3073    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    0.8991   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    0.7665   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    1.6216    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    2.0396    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.1654    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.1966   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.8374   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.4115   -4.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -1.0151   -4.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868   -0.5007   -5.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3909    0.2390   -3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812    1.4814   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321    0.9588   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.4842    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    0.0452    4.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6453   -0.0849    2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -0.1056    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7939   -2.2031    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    2.0749    3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561    2.3777    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.5627    3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599    4.0636    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    2.7526    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    3.1940    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.5693    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -3.0057    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -4.4998    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.0298    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -2.5299    4.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6530    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.2189   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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  2 13  1  0
 13 14  1  0
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 17 18  1  0
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 32 33  2  0
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 34 35  1  0
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 39 40  1  0
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 41 43  1  0
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 34 47  1  0
 47 48  2  0
 17 49  1  0
 49 50  1  0
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 12  5  1  0
 53 15  1  0
 48 19  1  0
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 33 27  1  0
 45 36  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
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 17 65  1  0
 20 66  1  0
 23 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 36 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
 45 82  1  0
 46 83  1  0
 47 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
 54 90  1  0
M  CHG  2  22  -1  25   1
M  END

  Mrv1533005141521462D          

 54 59  0  0  0  0            999 V2000
    1.4289    2.4750    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
    0.7145    1.2375    0.0000 O   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
   -0.7145    1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -1.4289    0.8250    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
    0.7145   -0.4125    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
    2.1434   -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
    3.5724   -0.4125    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
    2.8579   -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   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    4.2868    0.8250    0.0000 O   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
    5.0013    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   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    0.8250    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
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 14 19  2  0  0  0  0
 17 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  0  0  0  0
 47 52  1  0  0  0  0
 42 53  2  0  0  0  0
  1 54  1  0  0  0  0
M  CHG  2  20   1  29  -1
M  END
> <DATABASE_ID>
HMDB0304453

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C([O-])C=C3OC3OC(COC(=O)C=CC4=CC(O)=C(O)C=C4)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)

> <INCHI_KEY>
XVAALFVCJHPAIQ-UHFFFAOYSA-N

> <FORMULA>
C36H36O18

> <MOLECULAR_WEIGHT>
756.666

> <EXACT_MASS>
756.190164319

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.57282112440905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.1373999999999989

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.312349538099342

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.658777992532151

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678950470086665

> <JCHEM_POLAR_SURFACE_AREA>
301.71999999999997

> <JCHEM_REFRACTIVITY>
200.50080000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304453
     RDKit          3D
pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside
 90 95  0  0  0  0  0  0  0  0999 V2000
    5.9079    1.0886    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    1.0168    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    0.8434   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512    0.7587   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302    0.8565   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    0.9898    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624    1.1300    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299    1.1369    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8150    1.2804    0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310    1.0046   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4320    1.0079   -1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    0.8680   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    1.1527    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    1.2904    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -0.0327    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -0.4743    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.7197    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.5349   -0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -1.8339   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.4908   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -2.6948   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -3.3732   -4.7851 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7887   -2.2541   -3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -1.5880   -2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -1.1528   -3.0502 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3348   -0.4985   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.0898   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102   -0.4624   -3.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758   -0.1650   -4.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3081    0.5447   -3.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    0.8519   -3.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8088    0.9195   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310    0.6082   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.2567   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733    0.4210    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    0.7641    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    0.0625    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169    0.3563    3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7142   -0.4240    2.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869   -1.7777    2.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    1.7943    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    1.9668    1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    2.6551    2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.9888    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    2.2687    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    2.7861    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.7114   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -1.3936   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -2.6421    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -3.8574    0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.2280    2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.8834    3.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.0349    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -1.4999    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503    0.6841   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    0.5731   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    0.9856    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5933    1.2465    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6193    1.3073    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    0.8991   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    0.7665   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    1.6216    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    2.0396    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.1654    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.1966   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.8374   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.4115   -4.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -1.0151   -4.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868   -0.5007   -5.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3909    0.2390   -3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812    1.4814   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321    0.9588   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.4842    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    0.0452    4.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6453   -0.0849    2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -0.1056    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7939   -2.2031    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    2.0749    3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561    2.3777    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.5627    3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599    4.0636    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    2.7526    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    3.1940    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.5693    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -3.0057    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -4.4998    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.0298    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -2.5299    4.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6530    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.2189   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 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  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 47  1  0
 47 48  2  0
 17 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 12  5  1  0
 53 15  1  0
 48 19  1  0
 48 24  1  0
 33 27  1  0
 45 36  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 20 66  1  0
 23 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 36 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
 45 82  1  0
 46 83  1  0
 47 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
 54 90  1  0
M  CHG  2  22  -1  25   1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    2   54                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   14                                                  
CONECT   20   19   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   17                                                            
CONECT   30   15   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   42                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0304453
HETATM    1  O1  UNL     1       5.908   1.089   1.615  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.602   1.017   0.382  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.457   0.843  -0.673  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.651   0.759  -1.159  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.930   0.857  -0.519  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.183   0.990   0.807  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.462   1.130   1.312  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.530   1.137   0.449  1.00  0.00           C  
HETATM    9  O2  UNL     1      12.815   1.280   0.935  1.00  0.00           O  
HETATM   10  C8  UNL     1      11.331   1.005  -0.892  1.00  0.00           C  
HETATM   11  O3  UNL     1      12.432   1.008  -1.782  1.00  0.00           O  
HETATM   12  C9  UNL     1      10.061   0.868  -1.366  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.206   1.153   0.205  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.168   1.290   1.066  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.447  -0.033   1.358  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.046  -0.474   0.125  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.428  -1.720   0.063  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.090  -1.535  -0.339  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.419  -1.834  -1.556  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.196  -2.491  -2.583  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.496  -2.695  -3.762  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.179  -3.373  -4.785  1.00  0.00           O1-
HETATM   23  C16 UNL     1      -1.789  -2.254  -3.931  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.438  -1.588  -2.919  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.661  -1.153  -3.050  1.00  0.00           O1+
HETATM   26  C18 UNL     1      -4.335  -0.499  -2.101  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.687  -0.090  -2.413  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.210  -0.462  -3.666  1.00  0.00           C  
HETATM   29  C21 UNL     1      -7.476  -0.165  -4.092  1.00  0.00           C  
HETATM   30  C22 UNL     1      -8.308   0.545  -3.252  1.00  0.00           C  
HETATM   31  O9  UNL     1      -9.592   0.852  -3.660  1.00  0.00           O  
HETATM   32  C23 UNL     1      -7.809   0.920  -2.024  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.531   0.608  -1.619  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.715  -0.257  -0.901  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.373   0.421   0.111  1.00  0.00           O  
HETATM   36  C26 UNL     1      -3.860   0.764   1.354  1.00  0.00           C  
HETATM   37  O11 UNL     1      -4.440   0.062   2.328  1.00  0.00           O  
HETATM   38  C27 UNL     1      -5.517   0.356   3.023  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.714  -0.424   2.416  1.00  0.00           C  
HETATM   40  O12 UNL     1      -6.487  -1.778   2.476  1.00  0.00           O  
HETATM   41  C29 UNL     1      -5.927   1.794   2.946  1.00  0.00           C  
HETATM   42  O13 UNL     1      -6.845   1.967   1.912  1.00  0.00           O  
HETATM   43  C30 UNL     1      -4.745   2.655   2.711  1.00  0.00           C  
HETATM   44  O14 UNL     1      -5.154   3.989   2.657  1.00  0.00           O  
HETATM   45  C31 UNL     1      -3.958   2.269   1.481  1.00  0.00           C  
HETATM   46  O15 UNL     1      -2.681   2.786   1.604  1.00  0.00           O  
HETATM   47  C32 UNL     1      -2.417  -0.711  -0.740  1.00  0.00           C  
HETATM   48  C33 UNL     1      -1.746  -1.394  -1.761  1.00  0.00           C  
HETATM   49  C34 UNL     1       1.667  -2.642   1.185  1.00  0.00           C  
HETATM   50  O16 UNL     1       2.230  -3.857   0.664  1.00  0.00           O  
HETATM   51  C35 UNL     1       2.511  -2.228   2.325  1.00  0.00           C  
HETATM   52  O17 UNL     1       1.743  -1.883   3.451  1.00  0.00           O  
HETATM   53  C36 UNL     1       3.387  -1.035   1.928  1.00  0.00           C  
HETATM   54  O18 UNL     1       4.225  -1.500   0.890  1.00  0.00           O  
HETATM   55  H1  UNL     1       5.750   0.684  -1.687  1.00  0.00           H  
HETATM   56  H2  UNL     1       7.697   0.573  -2.270  1.00  0.00           H  
HETATM   57  H3  UNL     1       8.338   0.986   1.483  1.00  0.00           H  
HETATM   58  H4  UNL     1      10.593   1.246   2.382  1.00  0.00           H  
HETATM   59  H5  UNL     1      13.619   1.307   0.300  1.00  0.00           H  
HETATM   60  H6  UNL     1      12.249   0.899  -2.789  1.00  0.00           H  
HETATM   61  H7  UNL     1       9.946   0.767  -2.431  1.00  0.00           H  
HETATM   62  H8  UNL     1       3.584   1.622   2.066  1.00  0.00           H  
HETATM   63  H9  UNL     1       2.444   2.040   0.677  1.00  0.00           H  
HETATM   64  H10 UNL     1       1.556   0.165   2.017  1.00  0.00           H  
HETATM   65  H11 UNL     1       1.937  -2.197  -0.846  1.00  0.00           H  
HETATM   66  H12 UNL     1       1.209  -2.837  -2.456  1.00  0.00           H  
HETATM   67  H13 UNL     1      -2.345  -2.411  -4.868  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.578  -1.015  -4.332  1.00  0.00           H  
HETATM   69  H15 UNL     1      -7.787  -0.501  -5.085  1.00  0.00           H  
HETATM   70  H16 UNL     1     -10.391   0.239  -3.485  1.00  0.00           H  
HETATM   71  H17 UNL     1      -8.481   1.481  -1.370  1.00  0.00           H  
HETATM   72  H18 UNL     1      -6.232   0.959  -0.661  1.00  0.00           H  
HETATM   73  H19 UNL     1      -2.757   0.484   1.367  1.00  0.00           H  
HETATM   74  H20 UNL     1      -5.462   0.045   4.124  1.00  0.00           H  
HETATM   75  H21 UNL     1      -7.645  -0.085   2.917  1.00  0.00           H  
HETATM   76  H22 UNL     1      -6.816  -0.106   1.359  1.00  0.00           H  
HETATM   77  H23 UNL     1      -6.794  -2.203   1.614  1.00  0.00           H  
HETATM   78  H24 UNL     1      -6.387   2.075   3.932  1.00  0.00           H  
HETATM   79  H25 UNL     1      -7.656   2.378   2.320  1.00  0.00           H  
HETATM   80  H26 UNL     1      -4.081   2.563   3.605  1.00  0.00           H  
HETATM   81  H27 UNL     1      -6.160   4.064   2.591  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.433   2.753   0.608  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.543   3.194   2.525  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.879  -0.569   0.159  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.690  -3.006   1.594  1.00  0.00           H  
HETATM   86  H32 UNL     1       2.282  -4.500   1.411  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.215  -3.030   2.629  1.00  0.00           H  
HETATM   88  H34 UNL     1       1.879  -2.530   4.197  1.00  0.00           H  
HETATM   89  H35 UNL     1       3.987  -0.653   2.776  1.00  0.00           H  
HETATM   90  H36 UNL     1       3.898  -1.219  -0.010  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   55
CONECT    4    5   56
CONECT    5    6    6   12
CONECT    6    7   57
CONECT    7    8    8   58
CONECT    8    9   10
CONECT    9   59
CONECT   10   11   12   12
CONECT   11   60
CONECT   12   61
CONECT   13   14
CONECT   14   15   62   63
CONECT   15   16   53   64
CONECT   16   17
CONECT   17   18   49   65
CONECT   18   19
CONECT   19   20   20   48
CONECT   20   21   66
CONECT   21   22   23   23
CONECT   23   24   67
CONECT   24   25   25   48
CONECT   25   26
CONECT   26   27   34   34
CONECT   27   28   28   33
CONECT   28   29   68
CONECT   29   30   30   69
CONECT   30   31   32
CONECT   31   70
CONECT   32   33   33   71
CONECT   33   72
CONECT   34   35   47
CONECT   35   36
CONECT   36   37   45   73
CONECT   37   38
CONECT   38   39   41   74
CONECT   39   40   75   76
CONECT   40   77
CONECT   41   42   43   78
CONECT   42   79
CONECT   43   44   45   80
CONECT   44   81
CONECT   45   46   82
CONECT   46   83
CONECT   47   48   48   84
CONECT   49   50   51   85
CONECT   50   86
CONECT   51   52   53   87
CONECT   52   88
CONECT   53   54   89
CONECT   54   90
END

HMDB0304453
     RDKit          3D
pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside
 90 95  0  0  0  0  0  0  0  0999 V2000
    5.9079    1.0886    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    1.0168    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    0.8434   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512    0.7587   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9302    0.8565   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    0.9898    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624    1.1300    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299    1.1369    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8150    1.2804    0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310    1.0046   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4320    1.0079   -1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    0.8680   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    1.1527    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    1.2904    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -0.0327    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -0.4743    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.7197    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.5349   -0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -1.8339   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.4908   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -2.6948   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -3.3732   -4.7851 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7887   -2.2541   -3.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -1.5880   -2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -1.1528   -3.0502 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.3348   -0.4985   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.0898   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102   -0.4624   -3.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758   -0.1650   -4.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3081    0.5447   -3.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    0.8519   -3.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8088    0.9195   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310    0.6082   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146   -0.2567   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733    0.4210    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    0.7641    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    0.0625    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169    0.3563    3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7142   -0.4240    2.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4869   -1.7777    2.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    1.7943    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    1.9668    1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    2.6551    2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.9888    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    2.2687    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    2.7861    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.7114   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -1.3936   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -2.6421    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -3.8574    0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.2280    2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.8834    3.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.0349    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -1.4999    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503    0.6841   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    0.5731   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    0.9856    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5933    1.2465    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6193    1.3073    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    0.8991   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    0.7665   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    1.6216    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    2.0396    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.1654    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.1966   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.8374   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.4115   -4.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -1.0151   -4.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868   -0.5007   -5.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3909    0.2390   -3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812    1.4814   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321    0.9588   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.4842    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    0.0452    4.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6453   -0.0849    2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -0.1056    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7939   -2.2031    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    2.0749    3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561    2.3777    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.5627    3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599    4.0636    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    2.7526    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    3.1940    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.5693    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -3.0057    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -4.4998    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.0298    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -2.5299    4.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6530    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -1.2189   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 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  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 47  1  0
 47 48  2  0
 17 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 12  5  1  0
 53 15  1  0
 48 19  1  0
 48 24  1  0
 33 27  1  0
 45 36  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 20 66  1  0
 23 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 36 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
 45 82  1  0
 46 83  1  0
 47 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
 54 90  1  0
M  CHG  2  22  -1  25   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-1-{[(3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-5-yl]oxy}oxan-2-yl)methyl]oxidaniumylidene}prop-2-en-1-olic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₈

Average Molecular Weight

756.666

Monoisotopic Molecular Weight

756.190164319

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C=C([O-])C=C3OC3OC(COC(=O)C=CC4=CC(O)=C(O)C=C4)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)

InChI Key

XVAALFVCJHPAIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 5-o-6-p-coumaroyl glycosides. These are anthocyanidin 5-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 5-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 5-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
Monohydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenoxide
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Oxane
Monosaccharide
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic zwitterion
Alcohol
Primary alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304453)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.06	ALOGPS
logP	1.14	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.72 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	200.5 m³·mol⁻¹	ChemAxon
Polarizability	73.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	255.55	32859911
AllCCS	[M+H-H2O]+	255.23	32859911
AllCCS	[M+Na]+	255.864	32859911
AllCCS	[M+NH4]+	255.8	32859911
AllCCS	[M-H]-	247.492	32859911
AllCCS	[M+Na-2H]-	251.226	32859911
AllCCS	[M+HCOO]-	255.419	32859911
DeepCCS	[M+H]+	257.018	30932474
DeepCCS	[M-H]-	254.835	30932474
DeepCCS	[M-2H]-	288.197	30932474
DeepCCS	[M+Na]+	262.88	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside 10V, Positive-QTOF	splash10-0170-0641970600-5b032f104f6495a8151c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside 20V, Positive-QTOF	splash10-014i-0490630000-85f7aead9cf602ebc7c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside 40V, Positive-QTOF	splash10-01b9-0790200000-4666dd4897dda20f6a37	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside 10V, Negative-QTOF	splash10-06vi-0901210400-72f5ddf7d5eca46bc938	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside 20V, Negative-QTOF	splash10-01t9-0911420100-4188366f08710bec9120	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside 40V, Negative-QTOF	splash10-02di-3963200000-c154b06d8712f1e6c5ae	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031091

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside (HMDB0304453)

MOL for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

3D MOL for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

3D SDF for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

3D-SDF for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

PDB for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

3D PDB for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

SMILES for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

INCHI for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

Structure for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

3D Structure for HMDB0304453 (pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra