Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:20:04 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037091

Secondary Accession Numbers

HMDB37091

Metabolite Identification

Common Name

Delphinidin 3-lathyroside 5-(6-acetylglucoside)

Description

Delphinidin 3-lathyroside 5-(6-acetylglucoside), also known as delphinidin 5-(6-acetylglucoside) 3-lathyroside, belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Delphinidin 3-lathyroside 5-(6-acetylglucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, delphinidin 3-lathyroside 5-(6-acetylglucoside) has been detected, but not quantified in, pulses. This could make delphinidin 3-lathyroside 5-(6-acetylglucoside) a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309342D          

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

HMDB0037091
     RDKit          3D
Delphinidin 3-lathyroside 5-(6-acetylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
    8.5449    0.0573   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148    0.3767    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415    0.0538    1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    1.0929    1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    1.4161    2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    2.1888    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.4403    1.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.7597    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.8237   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -0.2178   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -0.4814   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -1.5615   -2.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -1.8421   -2.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.3318   -2.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -2.0734   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -2.8191   -2.3729 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0710   -2.6139   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -3.5119   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -3.5146   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -4.4492   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -4.3674   -1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -5.4076   -3.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -6.3402   -3.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -5.4044   -3.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -6.3799   -4.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -4.5006   -3.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -1.5767   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.3023   -0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.3198    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    0.8152   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.9311    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    3.0406   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    4.2315    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    1.7581    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    2.6884    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.4215    2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.2790    3.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.6397    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.3499    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -1.3848    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -1.7402   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125   -0.6115   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    0.1447   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    1.3847   -1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.4147    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    0.8855    1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -0.8780    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176   -0.7281    3.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -0.7499   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.0189   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    3.1663    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    3.4534   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    4.1097    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    5.2074    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    3.4924    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    4.3785    2.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.1745   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8944   -0.9868   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    0.8123   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.4649    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.0221    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    2.4594    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.6100   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.0881   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -2.4613   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.1498   -3.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -2.7894   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -4.9596   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -6.3486   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -7.0535   -4.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -4.5271   -3.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    0.0802    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    2.2314    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    2.7929   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    3.2905   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    4.9480    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    2.0558    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    3.5208    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    0.3186    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.0451    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -1.6476    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -2.2739    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.0974   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.9109   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561   -0.3631   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507    1.7390   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    1.2255    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    1.8224    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -1.5954    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374    0.1453    3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    0.0707    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    3.2618    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    4.1529   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    4.5385    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    6.0115    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    3.3503    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    3.9327    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 17 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 27 49  1  0
 49 50  2  0
  8 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  6  1  0
 50 10  1  0
 50 15  1  0
 26 18  1  0
 38 29  1  0
 47 40  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  8 63  1  0
 11 64  1  0
 13 65  1  0
 14 66  1  0
 19 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 55 96  1  0
 56 97  1  0
M  CHG  1  16   1
M  END


  Mrv0541 05061309342D          

 56 61  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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   -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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    5.7158   -2.4750    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
    4.2868    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 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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    5.7158    2.4750    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  2  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  2  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35  7  1  0  0  0  0
 36 10  2  0  0  0  0
 37 12  1  0  0  0  0
 38 14  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49  9  1  0  0  0  0
 49 10  1  0  0  0  0
 50  8  1  0  0  0  0
 50 32  1  0  0  0  0
 51 17  2  0  0  0  0
 51 30  1  0  0  0  0
 52 18  1  0  0  0  0
 52 33  1  0  0  0  0
 53 19  1  0  0  0  0
 53 34  1  0  0  0  0
 54 20  1  0  0  0  0
 54 34  1  0  0  0  0
 55 21  1  0  0  0  0
 55 33  1  0  0  0  0
 56 31  1  0  0  0  0
 56 32  1  0  0  0  0
M  CHG  1  51   1
M  END
> <DATABASE_ID>
HMDB0037091

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1

> <INCHI_KEY>
BPKSCEYQFADAOR-UHFFFAOYSA-O

> <FORMULA>
C34H41O22

> <MOLECULAR_WEIGHT>
801.6761

> <EXACT_MASS>
801.208947996

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
76.13305869368732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-3.5758000000000005

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.582556093302093

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.612639696892347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789660032138256

> <JCHEM_POLAR_SURFACE_AREA>
357.8100000000001

> <JCHEM_REFRACTIVITY>
185.98510000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037091
     RDKit          3D
Delphinidin 3-lathyroside 5-(6-acetylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
    8.5449    0.0573   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148    0.3767    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415    0.0538    1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    1.0929    1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    1.4161    2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    2.1888    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.4403    1.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.7597    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.8237   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -0.2178   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -0.4814   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -1.5615   -2.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -1.8421   -2.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.3318   -2.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -2.0734   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -2.8191   -2.3729 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0710   -2.6139   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -3.5119   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -3.5146   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -4.4492   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -4.3674   -1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -5.4076   -3.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -6.3402   -3.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -5.4044   -3.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -6.3799   -4.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -4.5006   -3.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -1.5767   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.3023   -0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.3198    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    0.8152   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.9311    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    3.0406   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    4.2315    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    1.7581    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    2.6884    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.4215    2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.2790    3.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.6397    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.3499    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -1.3848    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -1.7402   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125   -0.6115   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    0.1447   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    1.3847   -1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.4147    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    0.8855    1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -0.8780    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176   -0.7281    3.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -0.7499   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.0189   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    3.1663    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    3.4534   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    4.1097    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    5.2074    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    3.4924    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    4.3785    2.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.1745   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8944   -0.9868   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    0.8123   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.4649    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.0221    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    2.4594    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.6100   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.0881   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -2.4613   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.1498   -3.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -2.7894   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -4.9596   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -6.3486   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -7.0535   -4.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -4.5271   -3.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    0.0802    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    2.2314    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    2.7929   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    3.2905   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    4.9480    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    2.0558    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    3.5208    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    0.3186    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.0451    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -1.6476    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -2.2739    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.0974   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.9109   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561   -0.3631   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507    1.7390   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    1.2255    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    1.8224    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -1.5954    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374    0.1453    3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    0.0707    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    3.2618    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    4.1529   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    4.5385    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    6.0115    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    3.3503    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    3.9327    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 17 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 27 49  1  0
 49 50  2  0
  8 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  6  1  0
 50 10  1  0
 50 15  1  0
 26 18  1  0
 38 29  1  0
 47 40  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  8 63  1  0
 11 64  1  0
 13 65  1  0
 14 66  1  0
 19 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 55 96  1  0
 56 97  1  0
M  CHG  1  16   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   52  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11   14                                                       
CONECT    3   11   15                                                       
CONECT    4   12   17                                                       
CONECT    5   12   18                                                       
CONECT    6   13   19                                                       
CONECT    7   20   35                                                       
CONECT    8   16   50                                                       
CONECT    9   21   49                                                       
CONECT   10    1   36   49                                                  
CONECT   11    2    3   30                                                  
CONECT   12    4    5   37                                                  
CONECT   13    6   17   18                                                  
CONECT   14    2   22   38                                                  
CONECT   15    3   22   39                                                  
CONECT   16    8   23   40                                                  
CONECT   17    4   13   51                                                  
CONECT   18    5   13   52                                                  
CONECT   19    6   30   53                                                  
CONECT   20    7   24   54                                                  
CONECT   21    9   25   55                                                  
CONECT   22   14   15   41                                                  
CONECT   23   16   28   42                                                  
CONECT   24   20   27   43                                                  
CONECT   25   21   26   44                                                  
CONECT   26   25   29   45                                                  
CONECT   27   24   31   46                                                  
CONECT   28   23   32   47                                                  
CONECT   29   26   33   48                                                  
CONECT   30   11   19   51                                                  
CONECT   31   27   34   56                                                  
CONECT   32   28   50   56                                                  
CONECT   33   29   52   55                                                  
CONECT   34   31   53   54                                                  
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49    9   10                                                       
CONECT   50    8   32                                                       
CONECT   51   17   30                                                       
CONECT   52   18   33                                                       
CONECT   53   19   34                                                       
CONECT   54   20   34                                                       
CONECT   55   21   33                                                       
CONECT   56   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0037091
HETATM    1  C1  UNL     1       8.545   0.057  -0.413  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.115   0.377   0.953  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.742   0.054   1.995  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.925   1.093   1.150  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.490   1.416   2.456  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.203   2.189   2.348  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.257   1.440   1.732  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.966   1.760   0.411  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.046   0.824  -0.041  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.184  -0.218  -0.918  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.420  -0.481  -1.508  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.496  -1.562  -2.395  1.00  0.00           C  
HETATM   13  O5  UNL     1       5.713  -1.842  -2.993  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.397  -2.332  -2.674  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.177  -2.073  -2.093  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.142  -2.819  -2.373  1.00  0.00           O1+
HETATM   17  C11 UNL     1      -0.071  -2.614  -1.839  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.142  -3.512  -2.226  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.424  -3.515  -1.763  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.372  -4.449  -2.222  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.642  -4.367  -1.689  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.085  -5.408  -3.151  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.001  -6.340  -3.619  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.776  -5.404  -3.625  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.462  -6.380  -4.579  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.856  -4.501  -3.181  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.211  -1.577  -0.970  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.414  -1.302  -0.389  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.648  -0.320   0.532  1.00  0.00           C  
HETATM   30  O11 UNL     1      -2.186   0.815  -0.163  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.108   1.931   0.664  1.00  0.00           C  
HETATM   32  C21 UNL     1      -2.870   3.041  -0.049  1.00  0.00           C  
HETATM   33  O12 UNL     1      -2.861   4.231   0.693  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.688   1.758   2.021  1.00  0.00           C  
HETATM   35  O13 UNL     1      -2.030   2.688   2.859  1.00  0.00           O  
HETATM   36  C23 UNL     1      -2.541   0.422   2.652  1.00  0.00           C  
HETATM   37  O14 UNL     1      -1.273   0.279   3.224  1.00  0.00           O  
HETATM   38  C24 UNL     1      -2.717  -0.640   1.554  1.00  0.00           C  
HETATM   39  O15 UNL     1      -3.950  -0.350   0.971  1.00  0.00           O  
HETATM   40  C25 UNL     1      -4.858  -1.385   1.047  1.00  0.00           C  
HETATM   41  O16 UNL     1      -5.221  -1.740  -0.250  1.00  0.00           O  
HETATM   42  C26 UNL     1      -5.512  -0.612  -0.966  1.00  0.00           C  
HETATM   43  C27 UNL     1      -6.703   0.145  -0.413  1.00  0.00           C  
HETATM   44  O17 UNL     1      -6.719   1.385  -1.046  1.00  0.00           O  
HETATM   45  C28 UNL     1      -6.513   0.415   1.081  1.00  0.00           C  
HETATM   46  O18 UNL     1      -7.730   0.885   1.570  1.00  0.00           O  
HETATM   47  C29 UNL     1      -6.104  -0.878   1.736  1.00  0.00           C  
HETATM   48  O19 UNL     1      -5.918  -0.728   3.112  1.00  0.00           O  
HETATM   49  C30 UNL     1       0.891  -0.750  -0.644  1.00  0.00           C  
HETATM   50  C31 UNL     1       2.103  -1.019  -1.227  1.00  0.00           C  
HETATM   51  C32 UNL     1       3.544   3.166   0.161  1.00  0.00           C  
HETATM   52  O20 UNL     1       3.903   3.453  -1.182  1.00  0.00           O  
HETATM   53  C33 UNL     1       4.263   4.110   1.064  1.00  0.00           C  
HETATM   54  O21 UNL     1       4.703   5.207   0.290  1.00  0.00           O  
HETATM   55  C34 UNL     1       5.504   3.492   1.648  1.00  0.00           C  
HETATM   56  O22 UNL     1       5.999   4.378   2.605  1.00  0.00           O  
HETATM   57  H1  UNL     1       7.690   0.175  -1.108  1.00  0.00           H  
HETATM   58  H2  UNL     1       8.894  -0.987  -0.540  1.00  0.00           H  
HETATM   59  H3  UNL     1       9.324   0.812  -0.724  1.00  0.00           H  
HETATM   60  H4  UNL     1       6.358   0.465   3.006  1.00  0.00           H  
HETATM   61  H5  UNL     1       7.275   2.022   2.987  1.00  0.00           H  
HETATM   62  H6  UNL     1       4.884   2.459   3.388  1.00  0.00           H  
HETATM   63  H7  UNL     1       4.933   1.610  -0.136  1.00  0.00           H  
HETATM   64  H8  UNL     1       5.312   0.088  -1.326  1.00  0.00           H  
HETATM   65  H9  UNL     1       6.408  -2.461  -2.611  1.00  0.00           H  
HETATM   66  H10 UNL     1       3.498  -3.150  -3.358  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.716  -2.789  -1.030  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.406  -4.960  -1.920  1.00  0.00           H  
HETATM   69  H13 UNL     1      -4.946  -6.349  -3.280  1.00  0.00           H  
HETATM   70  H14 UNL     1      -2.137  -7.053  -4.913  1.00  0.00           H  
HETATM   71  H15 UNL     1       0.154  -4.527  -3.576  1.00  0.00           H  
HETATM   72  H16 UNL     1      -0.766   0.080   1.082  1.00  0.00           H  
HETATM   73  H17 UNL     1      -1.045   2.231   0.696  1.00  0.00           H  
HETATM   74  H18 UNL     1      -3.928   2.793  -0.203  1.00  0.00           H  
HETATM   75  H19 UNL     1      -2.422   3.290  -1.036  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.351   4.948   0.249  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.760   2.056   2.066  1.00  0.00           H  
HETATM   78  H22 UNL     1      -2.568   3.521   2.974  1.00  0.00           H  
HETATM   79  H23 UNL     1      -3.326   0.319   3.428  1.00  0.00           H  
HETATM   80  H24 UNL     1      -1.340  -0.045   4.162  1.00  0.00           H  
HETATM   81  H25 UNL     1      -2.668  -1.648   1.970  1.00  0.00           H  
HETATM   82  H26 UNL     1      -4.434  -2.274   1.578  1.00  0.00           H  
HETATM   83  H27 UNL     1      -4.684   0.097  -1.035  1.00  0.00           H  
HETATM   84  H28 UNL     1      -5.804  -0.911  -2.006  1.00  0.00           H  
HETATM   85  H29 UNL     1      -7.656  -0.363  -0.598  1.00  0.00           H  
HETATM   86  H30 UNL     1      -7.651   1.739  -1.171  1.00  0.00           H  
HETATM   87  H31 UNL     1      -5.790   1.225   1.147  1.00  0.00           H  
HETATM   88  H32 UNL     1      -7.868   1.822   1.283  1.00  0.00           H  
HETATM   89  H33 UNL     1      -6.937  -1.595   1.577  1.00  0.00           H  
HETATM   90  H34 UNL     1      -6.337   0.145   3.350  1.00  0.00           H  
HETATM   91  H35 UNL     1       0.796   0.071   0.030  1.00  0.00           H  
HETATM   92  H36 UNL     1       2.435   3.262   0.231  1.00  0.00           H  
HETATM   93  H37 UNL     1       3.301   4.153  -1.515  1.00  0.00           H  
HETATM   94  H38 UNL     1       3.602   4.538   1.853  1.00  0.00           H  
HETATM   95  H39 UNL     1       4.805   6.012   0.845  1.00  0.00           H  
HETATM   96  H40 UNL     1       6.304   3.350   0.896  1.00  0.00           H  
HETATM   97  H41 UNL     1       6.447   3.933   3.358  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   60   61
CONECT    6    7   55   62
CONECT    7    8
CONECT    8    9   51   63
CONECT    9   10
CONECT   10   11   11   50
CONECT   11   12   64
CONECT   12   13   14   14
CONECT   13   65
CONECT   14   15   66
CONECT   15   16   16   50
CONECT   16   17
CONECT   17   18   27   27
CONECT   18   19   19   26
CONECT   19   20   67
CONECT   20   21   22   22
CONECT   21   68
CONECT   22   23   24
CONECT   23   69
CONECT   24   25   26   26
CONECT   25   70
CONECT   26   71
CONECT   27   28   49
CONECT   28   29
CONECT   29   30   38   72
CONECT   30   31
CONECT   31   32   34   73
CONECT   32   33   74   75
CONECT   33   76
CONECT   34   35   36   77
CONECT   35   78
CONECT   36   37   38   79
CONECT   37   80
CONECT   38   39   81
CONECT   39   40
CONECT   40   41   47   82
CONECT   41   42
CONECT   42   43   83   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   47   87
CONECT   46   88
CONECT   47   48   89
CONECT   48   90
CONECT   49   50   50   91
CONECT   51   52   53   92
CONECT   52   93
CONECT   53   54   55   94
CONECT   54   95
CONECT   55   56   96
CONECT   56   97
END

HMDB0037091
     RDKit          3D
Delphinidin 3-lathyroside 5-(6-acetylglucoside)
 97102  0  0  0  0  0  0  0  0999 V2000
    8.5449    0.0573   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148    0.3767    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415    0.0538    1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    1.0929    1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    1.4161    2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    2.1888    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.4403    1.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.7597    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.8237   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -0.2178   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -0.4814   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -1.5615   -2.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -1.8421   -2.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -2.3318   -2.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -2.0734   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -2.8191   -2.3729 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0710   -2.6139   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -3.5119   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -3.5146   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -4.4492   -2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -4.3674   -1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -5.4076   -3.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -6.3402   -3.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -5.4044   -3.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -6.3799   -4.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -4.5006   -3.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -1.5767   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.3023   -0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.3198    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    0.8152   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.9311    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    3.0406   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    4.2315    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    1.7581    2.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    2.6884    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.4215    2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.2790    3.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.6397    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.3499    0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -1.3848    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -1.7402   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125   -0.6115   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7029    0.1447   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    1.3847   -1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.4147    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    0.8855    1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -0.8780    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176   -0.7281    3.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -0.7499   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -1.0189   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    3.1663    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    3.4534   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    4.1097    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    5.2074    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    3.4924    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    4.3785    2.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.1745   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8944   -0.9868   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    0.8123   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.4649    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.0221    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    2.4594    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.6100   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.0881   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -2.4613   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.1498   -3.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -2.7894   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -4.9596   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -6.3486   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -7.0535   -4.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -4.5271   -3.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    0.0802    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    2.2314    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    2.7929   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    3.2905   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    4.9480    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    2.0558    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    3.5208    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    0.3186    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.0451    4.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -1.6476    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -2.2739    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.0974   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.9109   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561   -0.3631   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507    1.7390   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    1.2255    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    1.8224    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -1.5954    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374    0.1453    3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    0.0707    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    3.2618    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    4.1529   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    4.5385    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    6.0115    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    3.3503    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    3.9327    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 17 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 27 49  1  0
 49 50  2  0
  8 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  6  1  0
 50 10  1  0
 50 15  1  0
 26 18  1  0
 38 29  1  0
 47 40  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  8 63  1  0
 11 64  1  0
 13 65  1  0
 14 66  1  0
 19 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 55 96  1  0
 56 97  1  0
M  CHG  1  16   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Delphinidin 5-(6-acetylglucoside) 3-lathyroside	HMDB

Chemical Formula

C₃₄H₄₁O₂₂

Average Molecular Weight

801.6761

Monoisotopic Molecular Weight

801.208947996

IUPAC Name

5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1

InChI Key

BPKSCEYQFADAOR-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037091)
Cytoplasm (HMDB: HMDB0037091)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037091)

Source

Exogenous

Food

Food (HMDB: HMDB0037091)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0037091)
Fabaceae (HMDB: HMDB0037091)

Not Available

Nutrient (HMDB: HMDB0037091)

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	2.51 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-3.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.99 m³·mol⁻¹	ChemAxon
Polarizability	76.13 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
DeepCCS	[M-2H]-	283.771	30932474
DeepCCS	[M+Na]+	258.351	30932474
AllCCS	[M+H]+	257.9	32859911
AllCCS	[M+H-H2O]+	257.7	32859911
AllCCS	[M+NH4]+	257.9	32859911
AllCCS	[M+Na]+	257.9	32859911
AllCCS	[M-H]-	256.4	32859911
AllCCS	[M+Na-2H]-	260.5	32859911
AllCCS	[M+HCOO]-	265.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Delphinidin 3-lathyroside 5-(6-acetylglucoside)	CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	6481.4	Standard polar	33892256
Delphinidin 3-lathyroside 5-(6-acetylglucoside)	CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	6131.3	Standard non polar	33892256
Delphinidin 3-lathyroside 5-(6-acetylglucoside)	CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	7190.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 10V, Positive-QTOF	splash10-0udi-2200000090-57bf2e96077883432fb7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 20V, Positive-QTOF	splash10-0f89-3830000690-191e8a1a934bbb43e735	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 40V, Positive-QTOF	splash10-03dl-9710000110-f8ff7ab617f529325ad2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 10V, Negative-QTOF	splash10-0pba-9610000140-228bbe6d362e546cdae4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 20V, Negative-QTOF	splash10-0a4i-9600000000-e9a8b47718fb7fe77bb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 40V, Negative-QTOF	splash10-0a4l-9200000000-ff241815a48589070b94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 10V, Positive-QTOF	splash10-014i-0000976230-81b85d299050a9b4b250	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 20V, Positive-QTOF	splash10-0ldi-1101689010-b6d1361000e29043224c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delphinidin 3-lathyroside 5-(6-acetylglucoside) 40V, Positive-QTOF	splash10-0fsj-1931371110-8e291e25fb1b01495290	2021-09-25	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

FDB016081

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

74977043

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

Delphinidin 3-lathyroside 5-(6-acetylglucoside) → Delphinidin 3-lathyroside 5-glucoside	details

Showing metabocard for Delphinidin 3-lathyroside 5-(6-acetylglucoside) (HMDB0037091)

MOL for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

3D MOL for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

3D SDF for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

3D-SDF for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

PDB for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

3D PDB for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

SMILES for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

INCHI for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

Structure for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

3D Structure for HMDB0037091 (Delphinidin 3-lathyroside 5-(6-acetylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions