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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:39:50 UTC

Update Date

2021-09-23 23:39:50 UTC

HMDB ID

HMDB0303148

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 7-O-beta-D-galactomannoside

Description

5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one.

Structure

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


  Mrv0541 02241220372D          

 42 46  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839    0.6863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2085    0.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5989   -0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1647   -0.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3400   -0.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4235   -0.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6428    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936    1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    3.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    4.2563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6738    4.2530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0835    3.5370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6682    2.8242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8432    2.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9085    3.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892    4.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392    4.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    5.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    2.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
  2 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 26  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 29 42  1  0  0  0  0
 25 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  1  0  0  0
 33 34  1  0  0  0  0
 33 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 37  1  1  0  0  0
 35 36  1  0  0  0  0
 35 38  1  1  0  0  0
 40 41  1  0  0  0  0
 36 42  1  1  0  0  0
M  END

HMDB0303148
     RDKit          3D
Apigenin 7-O-beta-D-galactomannoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.8291    2.0980   -3.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    1.4543   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    0.8942   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9176    0.1762   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103   -0.4402    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -1.1525    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0918   -1.7461    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3492   -1.6706    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4393   -2.2784    2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4482   -0.9627    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3621   -0.3560   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    0.0412    0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    0.5421   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    0.3449    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.8579    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.6224    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.0426    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9560   -0.0828    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.3061    0.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0665   -0.7619   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.5511   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.5913   -0.8757 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8853   -2.3363   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -1.7356    0.2447 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9613   -0.8361    1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833   -0.2456    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.9538   -0.8985 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2934    0.3852   -0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -1.5594   -2.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7719   -1.1546   -3.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.1448   -2.1868 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5116    0.2353   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.4774    2.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9250    1.1365    2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.1958    2.8145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725    0.3520    3.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.9309    1.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2339    3.1000    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    1.5754   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.8120   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    2.5420   -2.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942    1.2725   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596    1.0329   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -1.2243    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9671   -2.2979    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3477   -2.2049    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4190   -0.8746   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4938    0.1925   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -0.2232    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.6247   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.2889    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -0.8433   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.7292    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -2.3081   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -2.5329    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.0028    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -1.3589    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8929   -0.9012    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -1.0003   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279    0.9004   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   -2.6577   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -0.1675   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -1.6045   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    0.4967   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.5489    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.0861    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.9558    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.4091    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7175    3.3739    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8780    2.8380   -3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
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 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 37 17  1  0
 31 22  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  6
 19 51  1  6
 20 52  1  0
 20 53  1  0
 22 54  1  6
 24 55  1  1
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  1
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  0
 41 72  1  0
M  END


  Mrv0541 02241220372D          

 42 46  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839    0.6863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2085    0.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5989   -0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1647   -0.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3400   -0.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4235   -0.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6428    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936    1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    3.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    4.2563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6738    4.2530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0835    3.5370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6682    2.8242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8432    2.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9085    3.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892    4.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392    4.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    5.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    2.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
  2 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 26  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 29 42  1  0  0  0  0
 25 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  1  0  0  0
 33 34  1  0  0  0  0
 33 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 37  1  1  0  0  0
 35 36  1  0  0  0  0
 35 38  1  1  0  0  0
 40 41  1  0  0  0  0
 36 42  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303148

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-9-18-21(33)23(35)25(37)27(42-18)39-12-5-13(30)19-14(31)7-15(40-16(19)6-12)10-1-3-11(29)4-2-10/h1-7,17-18,20-30,32-37H,8-9H2/t17-,18-,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
XDMJJZUUHWWITI-BSLWDVSHSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.31644848642004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.3322146053333341

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.93320167060245

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3054677162597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
137.47159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303148
     RDKit          3D
Apigenin 7-O-beta-D-galactomannoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.8291    2.0980   -3.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    1.4543   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    0.8942   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9176    0.1762   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103   -0.4402    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -1.1525    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0918   -1.7461    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3492   -1.6706    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4393   -2.2784    2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4482   -0.9627    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3621   -0.3560   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    0.0412    0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    0.5421   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    0.3449    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.8579    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.6224    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.0426    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9560   -0.0828    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.3061    0.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0665   -0.7619   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.5511   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.5913   -0.8757 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8853   -2.3363   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -1.7356    0.2447 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9613   -0.8361    1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833   -0.2456    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.9538   -0.8985 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2934    0.3852   -0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -1.5594   -2.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7719   -1.1546   -3.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.1448   -2.1868 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5116    0.2353   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.4774    2.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9250    1.1365    2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.1958    2.8145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725    0.3520    3.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.9309    1.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2339    3.1000    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    1.5754   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.8120   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    2.5420   -2.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942    1.2725   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596    1.0329   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -1.2243    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9671   -2.2979    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3477   -2.2049    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4190   -0.8746   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4938    0.1925   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -0.2232    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.6247   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.2889    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -0.8433   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.7292    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -2.3081   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -2.5329    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.0028    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -1.3589    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8929   -0.9012    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -1.0003   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279    0.9004   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   -2.6577   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -0.1675   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -1.6045   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    0.4967   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.5489    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.0861    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.9558    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.4091    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    2.2433    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    3.3739    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.0152   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.8380   -3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 37 17  1  0
 31 22  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  6
 19 51  1  6
 20 52  1  0
 20 53  1  0
 22 54  1  6
 24 55  1  1
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  1
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  0
 41 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.490  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.490  -5.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -3.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.823  -2.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.823  -5.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.489  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.155  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.155  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.178  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.512  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.823  -7.314   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.490  -7.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.846  -0.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.824  -5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.239  -0.028   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.050   1.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.589   1.234   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.318  -0.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.507  -1.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.968  -1.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -13.857  -0.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.236  -2.789   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.400   2.543   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.321   2.638   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.157  -2.694   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.142   6.615   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.918   7.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.458   7.939   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.223   6.602   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.447   5.272   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.907   5.278   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -14.763   6.596   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.212   3.935   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.233   9.270   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.153   9.282   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.928  10.612   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.132   3.947   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   19   30                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   18                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   15                                                            
CONECT   19    2    3                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   27                                                  
CONECT   25   20   24   30                                                  
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   22                                                            
CONECT   29   21   42                                                       
CONECT   30    2   25                                                       
CONECT   31   32   36                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   42                                                  
CONECT   37   34                                                            
CONECT   38   35                                                            
CONECT   39   33                                                            
CONECT   40   32   41                                                       
CONECT   41   40                                                            
CONECT   42   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0303148
HETATM    1  O1  UNL     1      -5.829   2.098  -3.020  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.762   1.454  -1.953  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.934   0.894  -1.455  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.918   0.176  -0.285  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.110  -0.440   0.297  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.002  -1.153   1.486  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.092  -1.746   2.068  1.00  0.00           C  
HETATM    8  C7  UNL     1     -10.349  -1.671   1.511  1.00  0.00           C  
HETATM    9  O2  UNL     1     -11.439  -2.278   2.116  1.00  0.00           O  
HETATM   10  C8  UNL     1     -10.448  -0.963   0.332  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.362  -0.356  -0.272  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.784   0.041   0.331  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.638   0.542  -0.079  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.483   0.345   0.646  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.263   0.858   0.241  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.156   0.622   1.012  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.139   1.043   0.782  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.956  -0.083   0.606  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.314   0.306   0.620  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.066  -0.762  -0.102  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.427  -0.551  -0.189  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.023  -1.591  -0.876  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.885  -2.336  -0.086  1.00  0.00           O  
HETATM   24  C17 UNL     1       7.065  -1.736   0.245  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.961  -0.836   1.458  1.00  0.00           C  
HETATM   26  O8  UNL     1       8.183  -0.246   1.760  1.00  0.00           O  
HETATM   27  C19 UNL     1       7.680  -0.954  -0.898  1.00  0.00           C  
HETATM   28  O9  UNL     1       7.293   0.385  -0.876  1.00  0.00           O  
HETATM   29  C20 UNL     1       7.082  -1.559  -2.172  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.772  -1.155  -3.302  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.628  -1.145  -2.187  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.512   0.235  -2.363  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.699   0.477   2.054  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.925   1.136   2.168  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.608   1.196   2.815  1.00  0.00           C  
HETATM   36  O13 UNL     1       0.873   0.352   3.629  1.00  0.00           O  
HETATM   37  C24 UNL     1       0.666   1.931   1.891  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.234   3.100   1.387  1.00  0.00           O  
HETATM   39  C25 UNL     1      -2.251   1.575  -0.918  1.00  0.00           C  
HETATM   40  C26 UNL     1      -3.399   1.812  -1.704  1.00  0.00           C  
HETATM   41  O15 UNL     1      -3.291   2.542  -2.851  1.00  0.00           O  
HETATM   42  C27 UNL     1      -4.594   1.273  -1.249  1.00  0.00           C  
HETATM   43  H1  UNL     1      -7.860   1.033  -2.004  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.019  -1.224   1.942  1.00  0.00           H  
HETATM   45  H3  UNL     1      -8.967  -2.298   3.003  1.00  0.00           H  
HETATM   46  H4  UNL     1     -12.348  -2.205   1.682  1.00  0.00           H  
HETATM   47  H5  UNL     1     -11.419  -0.875  -0.146  1.00  0.00           H  
HETATM   48  H6  UNL     1      -9.494   0.193  -1.204  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.537  -0.223   1.548  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.209   1.625  -0.152  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.330   1.289   0.089  1.00  0.00           H  
HETATM   52  H10 UNL     1       2.610  -0.843  -1.126  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.841  -1.729   0.406  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.207  -2.308  -1.161  1.00  0.00           H  
HETATM   55  H13 UNL     1       7.797  -2.533   0.507  1.00  0.00           H  
HETATM   56  H14 UNL     1       6.254   0.003   1.259  1.00  0.00           H  
HETATM   57  H15 UNL     1       6.616  -1.359   2.350  1.00  0.00           H  
HETATM   58  H16 UNL     1       8.893  -0.901   1.937  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.780  -1.000  -0.905  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.928   0.900  -0.315  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.100  -2.658  -2.044  1.00  0.00           H  
HETATM   62  H20 UNL     1       7.880  -0.168  -3.240  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.146  -1.605  -3.077  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.660   0.497  -1.940  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.782  -0.549   2.496  1.00  0.00           H  
HETATM   66  H24 UNL     1       3.821   2.086   2.463  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.093   1.956   3.451  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.528  -0.409   3.105  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.206   2.243   2.503  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.718   3.374   0.577  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.351   2.015  -1.316  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.878   2.838  -3.536  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4    4   43
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   10
CONECT    9   46
CONECT   10   11   11   47
CONECT   11   48
CONECT   12   13
CONECT   13   14   14   42
CONECT   14   15   49
CONECT   15   16   39   39
CONECT   16   17
CONECT   17   18   37   50
CONECT   18   19
CONECT   19   20   33   51
CONECT   20   21   52   53
CONECT   21   22
CONECT   22   23   31   54
CONECT   23   24
CONECT   24   25   27   55
CONECT   25   26   56   57
CONECT   26   58
CONECT   27   28   29   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   63
CONECT   32   64
CONECT   33   34   35   65
CONECT   34   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   41   42   42
CONECT   41   72
END

HMDB0303148
     RDKit          3D
Apigenin 7-O-beta-D-galactomannoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.8291    2.0980   -3.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    1.4543   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    0.8942   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9176    0.1762   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103   -0.4402    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -1.1525    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0918   -1.7461    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3492   -1.6706    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4393   -2.2784    2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4482   -0.9627    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3621   -0.3560   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    0.0412    0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    0.5421   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    0.3449    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.8579    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.6224    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.0426    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9560   -0.0828    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.3061    0.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0665   -0.7619   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.5511   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.5913   -0.8757 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8853   -2.3363   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -1.7356    0.2447 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9613   -0.8361    1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833   -0.2456    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -0.9538   -0.8985 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2934    0.3852   -0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -1.5594   -2.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7719   -1.1546   -3.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.1448   -2.1868 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5116    0.2353   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.4774    2.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9250    1.1365    2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.1958    2.8145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725    0.3520    3.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.9309    1.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2339    3.1000    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    1.5754   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.8120   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    2.5420   -2.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942    1.2725   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596    1.0329   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -1.2243    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9671   -2.2979    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3477   -2.2049    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4190   -0.8746   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4938    0.1925   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -0.2232    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.6247   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.2889    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -0.8433   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.7292    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -2.3081   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -2.5329    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.0028    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -1.3589    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8929   -0.9012    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -1.0003   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279    0.9004   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1001   -2.6577   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -0.1675   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -1.6045   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    0.4967   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.5489    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.0861    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.9558    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.4091    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    2.2433    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    3.3739    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.0152   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.8380   -3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42  2  1  0
 11  5  1  0
 42 13  1  0
 37 17  1  0
 31 22  1  0
  3 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 17 50  1  6
 19 51  1  6
 20 52  1  0
 20 53  1  0
 22 54  1  6
 24 55  1  1
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  6
 32 64  1  0
 33 65  1  1
 34 66  1  0
 35 67  1  1
 36 68  1  0
 37 69  1  1
 38 70  1  0
 39 71  1  0
 41 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Apigenin 7-O-b-D-galactomannoside	Generator
Apigenin 7-O-β-D-galactomannoside	Generator

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-9-18-21(33)23(35)25(37)27(42-18)39-12-5-13(30)19-14(31)7-15(40-16(19)6-12)10-1-3-11(29)4-2-10/h1-7,17-18,20-30,32-37H,8-9H2/t17-,18-,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1

InChI Key

XDMJJZUUHWWITI-BSLWDVSHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

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	-0.51	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.47 m³·mol⁻¹	ChemAxon
Polarizability	56.32 Å³	ChemAxon
Number of Rings	5	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]+	229.569	32859911
AllCCS	[M+H-H2O]+	228.314	32859911
AllCCS	[M+Na]+	231.012	32859911
AllCCS	[M+NH4]+	230.695	32859911
AllCCS	[M-H]-	223.498	32859911
AllCCS	[M+Na-2H]-	225.66	32859911
AllCCS	[M+HCOO]-	228.175	32859911
DeepCCS	[M+H]+	230.083	30932474
DeepCCS	[M-H]-	228.014	30932474
DeepCCS	[M-2H]-	261.804	30932474
DeepCCS	[M+Na]+	236.131	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 - Apigenin 7-O-beta-D-galactomannoside 10V, Positive-QTOF	splash10-00fr-0190180000-8ffefe90d046d2a84c4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 20V, Positive-QTOF	splash10-00di-0190100000-7fadec831ad882ab6a57	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 40V, Positive-QTOF	splash10-00di-1390000000-d6b4b47f083e84e50575	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 10V, Negative-QTOF	splash10-016u-3580290000-6b5f0eabc805c970dd37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 20V, Negative-QTOF	splash10-014i-2490020000-96c333fe342f6927aba9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 40V, Negative-QTOF	splash10-014i-2290000000-6730349acb760a3542d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 10V, Positive-QTOF	splash10-00dj-0090040000-808b01a776e99d1f7915	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 20V, Positive-QTOF	splash10-00f0-0090910000-e1c23fa9af533910b302	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 10V, Negative-QTOF	splash10-0006-0000190000-1537481d80c63cf5aec4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 20V, Negative-QTOF	splash10-00l6-0050790000-e9df163670519de4bbe9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7-O-beta-D-galactomannoside 40V, Negative-QTOF	splash10-014i-0090010000-65d0010f671179eeb3ca	2021-10-21	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

FDB007975

KNApSAcK ID

Not Available

Chemspider ID

59696456

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 Apigenin 7-O-beta-D-galactomannoside (HMDB0303148)

MOL for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

3D MOL for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

3D SDF for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

3D-SDF for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

PDB for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

3D PDB for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

SMILES for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

INCHI for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

Structure for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

3D Structure for HMDB0303148 (Apigenin 7-O-beta-D-galactomannoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra