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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:47:35 UTC

Update Date

2021-09-23 18:47:36 UTC

HMDB ID

HMDB0302569

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Coriandrinol

Description

Coriandrinol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Coriandrinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Coriandrinol can be found in coriander, which makes coriandrinol a potential biomarker for the consumption of this food product.

Structure

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

  Mrv1533007131513392D          

 53 57  0  0  1  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4829    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    2.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    2.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  1  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 22  9  1  6  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  1  0  0  0  0
 28 15  1  0  0  0  0
 28 25  1  0  0  0  0
 29 19  1  1  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34  5  1  6  0  0  0
 34 16  1  0  0  0  0
 34 23  1  0  0  0  0
 34 28  1  0  0  0  0
 35  6  1  6  0  0  0
 35 17  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 19  1  0  0  0  0
 30 37  1  6  0  0  0
 31 38  1  6  0  0  0
 32 39  1  6  0  0  0
 40 24  1  0  0  0  0
 33 40  1  1  0  0  0
 41 29  1  0  0  0  0
 41 33  1  0  0  0  0
 21 42  1  6  0  0  0
 22 43  1  1  0  0  0
 44 24  1  0  0  0  0
 25 45  1  6  0  0  0
 46 26  1  0  0  0  0
 27 47  1  1  0  0  0
 28 48  1  1  0  0  0
 29 49  1  6  0  0  0
 30 50  1  1  0  0  0
 31 51  1  6  0  0  0
 32 52  1  1  0  0  0
 33 53  1  6  0  0  0
M  END

HMDB0302569
     RDKit          3D
Coriandrinol
101105  0  0  0  0  0  0  0  0999 V2000
   -7.7885    3.0260   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    2.6118    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    1.0843    0.7298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2912    0.7694    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -0.6335    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.9164   -0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2410   -0.4926   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.5946    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.8229    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.8257    2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    0.1279    0.9306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1460   -0.2997    1.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9848    0.7828    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.3344    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.5371    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.8687    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -0.7358   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    0.1113   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -0.4895   -0.7938 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1927   -0.6085    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    0.1121    0.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0873    0.1130    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2494    0.8350    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    1.5589   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3302    2.0870   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910    1.7270   -1.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9674    2.3239   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    0.3641   -1.9516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8012   -0.1854   -2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.0338   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.7355   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.2017   -0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3204   -2.7018   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.8281   -0.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2161   -1.9858   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.6179   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.1324    0.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 12 62  1  1
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 19 69  1  6
 21 70  1  6
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  6
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END

  Mrv1533007131513392D          

 53 57  0  0  1  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4829    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    2.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    2.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  1  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 22  9  1  6  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  1  0  0  0  0
 28 15  1  0  0  0  0
 28 25  1  0  0  0  0
 29 19  1  1  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34  5  1  6  0  0  0
 34 16  1  0  0  0  0
 34 23  1  0  0  0  0
 34 28  1  0  0  0  0
 35  6  1  6  0  0  0
 35 17  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 19  1  0  0  0  0
 30 37  1  6  0  0  0
 31 38  1  6  0  0  0
 32 39  1  6  0  0  0
 40 24  1  0  0  0  0
 33 40  1  1  0  0  0
 41 29  1  0  0  0  0
 41 33  1  0  0  0  0
 21 42  1  6  0  0  0
 22 43  1  1  0  0  0
 44 24  1  0  0  0  0
 25 45  1  6  0  0  0
 46 26  1  0  0  0  0
 27 47  1  1  0  0  0
 28 48  1  1  0  0  0
 29 49  1  6  0  0  0
 30 50  1  1  0  0  0
 31 51  1  6  0  0  0
 32 52  1  1  0  0  0
 33 53  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302569

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CC[C@@]([H])(CC)C(C)C)C1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24?,25+,26?,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
NPJICTMALKLTFW-QYDWNGEASA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.859

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
69.48196546849644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,10S,11S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.073641146333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
162.17939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,10S,11S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302569
     RDKit          3D
Coriandrinol
101105  0  0  0  0  0  0  0  0999 V2000
   -7.7885    3.0260   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    2.6118    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    1.0843    0.7298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2912    0.7694    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -0.6335    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.9164   -0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2410   -0.4926   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.5946    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.8229    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.8257    2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    0.1279    0.9306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1460   -0.2997    1.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9848    0.7828    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.3344    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.5371    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.8687    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -0.7358   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    0.1113   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -0.4895   -0.7938 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1927   -0.6085    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    0.1121    0.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0873    0.1130    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2494    0.8350    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    1.5589   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3302    2.0870   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910    1.7270   -1.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9674    2.3239   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    0.3641   -1.9516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8012   -0.1854   -2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.0338   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.7355   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.2017   -0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3204   -2.7018   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.8281   -0.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2161   -1.9858   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.6179   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.1324    0.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7612   -2.0992    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8173    0.4461    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0834    1.0324    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9421   -1.0458    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4789    2.5605   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274    3.0004   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0488    4.1262   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8052    2.9488    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387    3.0639    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434    0.8933    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491    1.5375    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771    1.0437   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446   -1.2896   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021   -1.0296    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -2.0731   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    0.4867   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -1.2949   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -0.3134   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -1.1314    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    1.0561    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175    1.5882    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    1.8996    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.3806    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    0.7081    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -1.1760    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    1.7682    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    0.9305    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    0.7798    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -1.8828    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.1732    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.6903   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280   -1.5292   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -0.3616   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    0.5600    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3481   -0.9481    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7408    0.4776    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    2.1241    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227    2.8228   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    2.4112   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    2.5144   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808    0.4724   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785   -1.1332   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.0244   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    1.0383   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.5618   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.0023   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.1559    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -2.9660   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -3.2318   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.0214   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.9299   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.1049   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -2.4969   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -0.7432   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -2.8200    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -1.6078    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -2.6990    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9280    0.6695   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8904    0.2891    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8979    1.1574    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3809    1.9785    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4159   -1.4663    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0398   -1.2593    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7771   -1.5710   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  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
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
  3 39  1  0
 39 40  1  0
 39 41  1  0
 37  8  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 12 62  1  1
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 19 69  1  6
 21 70  1  6
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  6
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.653   1.172   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.124   2.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.963   5.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.599   2.388   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.568   3.218   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       1.033   4.236   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.438   5.241   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.565  -0.949   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.509  -1.043   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.978   1.583   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.017  -0.136   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      18.052   3.489   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      16.013   5.208   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      15.544   2.583   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.504   4.302   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      13.035   1.676   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7    1   22                                                       
CONECT    8    9   21                                                       
CONECT    9    8   22                                                       
CONECT   10   11   23                                                       
CONECT   11   10   25                                                       
CONECT   12   13   26                                                       
CONECT   13   12   27                                                       
CONECT   14   16   24                                                       
CONECT   15   17   28                                                       
CONECT   16   14   34                                                       
CONECT   17   15   35                                                       
CONECT   18   23   24                                                       
CONECT   19   29   36                                                       
CONECT   20    2    3   22                                                  
CONECT   21    4    8   26   42                                             
CONECT   22    7    9   20   43                                             
CONECT   23   10   18   34                                                  
CONECT   24   14   18   40   44                                             
CONECT   25   11   27   28   45                                             
CONECT   26   12   21   35   46                                             
CONECT   27   13   25   35   47                                             
CONECT   28   15   25   34   48                                             
CONECT   29   19   30   41   49                                             
CONECT   30   29   31   37   50                                             
CONECT   31   30   32   38   51                                             
CONECT   32   31   33   39   52                                             
CONECT   33   32   40   41   53                                             
CONECT   34    5   16   23   28                                             
CONECT   35    6   17   26   27                                             
CONECT   36   19                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   24   33                                                       
CONECT   41   29   33                                                       
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0302569
HETATM    1  C1  UNL     1      -7.788   3.026  -0.882  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.908   2.612   0.548  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.684   1.084   0.730  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.291   0.769   0.227  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.859  -0.634   0.310  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.432  -0.916  -0.155  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.241  -0.493  -1.553  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.470  -0.595   0.888  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.388   0.823   1.385  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.965   0.826   2.008  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.261   0.128   0.931  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.146  -0.300   1.187  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.985   0.783   1.773  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.393   0.334   1.744  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.911  -0.537   0.918  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.348  -0.869   1.031  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.998  -0.736  -0.350  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.131   0.111  -0.287  1.00  0.00           O  
HETATM   19  C18 UNL     1       7.265  -0.489  -0.794  1.00  0.00           C  
HETATM   20  O2  UNL     1       8.193  -0.608   0.213  1.00  0.00           O  
HETATM   21  C19 UNL     1       9.346   0.112   0.033  1.00  0.00           C  
HETATM   22  C20 UNL     1      10.087   0.113   1.377  1.00  0.00           C  
HETATM   23  O3  UNL     1      11.249   0.835   1.208  1.00  0.00           O  
HETATM   24  C21 UNL     1       9.111   1.559  -0.320  1.00  0.00           C  
HETATM   25  O4  UNL     1      10.330   2.087  -0.767  1.00  0.00           O  
HETATM   26  C22 UNL     1       8.091   1.727  -1.417  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.967   2.324  -0.844  1.00  0.00           O  
HETATM   28  C23 UNL     1       7.745   0.364  -1.952  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.801  -0.185  -2.637  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.024  -0.034  -1.259  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.718  -0.736  -1.444  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.107  -1.202  -0.131  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.320  -2.702  -0.088  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.657  -0.828  -0.137  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.216  -1.986  -0.601  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.682  -1.618  -0.607  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.088  -1.132   0.759  1.00  0.00           C  
HETATM   38  C32 UNL     1      -1.761  -2.099   1.849  1.00  0.00           C  
HETATM   39  C33 UNL     1      -8.817   0.446   0.012  1.00  0.00           C  
HETATM   40  C34 UNL     1     -10.083   1.032   0.707  1.00  0.00           C  
HETATM   41  C35 UNL     1      -8.942  -1.046   0.184  1.00  0.00           C  
HETATM   42  H1  UNL     1      -8.479   2.560  -1.581  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.727   3.000  -1.204  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.049   4.126  -0.901  1.00  0.00           H  
HETATM   45  H4  UNL     1      -8.805   2.949   1.061  1.00  0.00           H  
HETATM   46  H5  UNL     1      -7.039   3.064   1.093  1.00  0.00           H  
HETATM   47  H6  UNL     1      -7.743   0.893   1.798  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.649   1.537   0.667  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.277   1.044  -0.891  1.00  0.00           H  
HETATM   50  H9  UNL     1      -6.545  -1.290  -0.318  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.002  -1.030   1.349  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.433  -2.073  -0.200  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.738   0.487  -1.692  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.854  -1.295  -2.222  1.00  0.00           H  
HETATM   55  H14 UNL     1      -5.271  -0.313  -2.000  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.903  -1.131   1.815  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.046   1.056   2.241  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.318   1.588   0.605  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.657   1.900   2.143  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.967   0.381   2.999  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.297   0.708   0.009  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.201  -1.176   1.897  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.845   1.768   1.281  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.635   0.930   2.824  1.00  0.00           H  
HETATM   65  H24 UNL     1       3.076   0.780   2.496  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.523  -1.883   1.450  1.00  0.00           H  
HETATM   67  H26 UNL     1       4.899  -0.173   1.697  1.00  0.00           H  
HETATM   68  H27 UNL     1       5.279  -1.690  -0.791  1.00  0.00           H  
HETATM   69  H28 UNL     1       7.028  -1.529  -1.146  1.00  0.00           H  
HETATM   70  H29 UNL     1      10.068  -0.362  -0.681  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.491   0.560   2.177  1.00  0.00           H  
HETATM   72  H31 UNL     1      10.348  -0.948   1.638  1.00  0.00           H  
HETATM   73  H32 UNL     1      11.741   0.478   0.426  1.00  0.00           H  
HETATM   74  H33 UNL     1       8.824   2.124   0.607  1.00  0.00           H  
HETATM   75  H34 UNL     1      10.123   2.823  -1.396  1.00  0.00           H  
HETATM   76  H35 UNL     1       8.463   2.411  -2.192  1.00  0.00           H  
HETATM   77  H36 UNL     1       6.254   2.514  -1.490  1.00  0.00           H  
HETATM   78  H37 UNL     1       6.881   0.472  -2.648  1.00  0.00           H  
HETATM   79  H38 UNL     1       8.679  -1.133  -2.839  1.00  0.00           H  
HETATM   80  H39 UNL     1       4.509   0.024  -2.266  1.00  0.00           H  
HETATM   81  H40 UNL     1       3.896   1.038  -0.951  1.00  0.00           H  
HETATM   82  H41 UNL     1       2.857  -1.562  -2.163  1.00  0.00           H  
HETATM   83  H42 UNL     1       2.032  -0.002  -1.947  1.00  0.00           H  
HETATM   84  H43 UNL     1       1.884  -3.156   0.846  1.00  0.00           H  
HETATM   85  H44 UNL     1       3.396  -2.966  -0.058  1.00  0.00           H  
HETATM   86  H45 UNL     1       1.867  -3.232  -0.920  1.00  0.00           H  
HETATM   87  H46 UNL     1       0.463  -0.021  -0.878  1.00  0.00           H  
HETATM   88  H47 UNL     1       0.016  -2.930  -0.121  1.00  0.00           H  
HETATM   89  H48 UNL     1       0.043  -2.105  -1.698  1.00  0.00           H  
HETATM   90  H49 UNL     1      -2.261  -2.497  -0.938  1.00  0.00           H  
HETATM   91  H50 UNL     1      -1.737  -0.743  -1.289  1.00  0.00           H  
HETATM   92  H51 UNL     1      -0.981  -2.820   1.644  1.00  0.00           H  
HETATM   93  H52 UNL     1      -1.558  -1.608   2.834  1.00  0.00           H  
HETATM   94  H53 UNL     1      -2.701  -2.699   2.038  1.00  0.00           H  
HETATM   95  H54 UNL     1      -8.928   0.669  -1.043  1.00  0.00           H  
HETATM   96  H55 UNL     1     -10.890   0.289   0.595  1.00  0.00           H  
HETATM   97  H56 UNL     1      -9.898   1.157   1.792  1.00  0.00           H  
HETATM   98  H57 UNL     1     -10.381   1.979   0.219  1.00  0.00           H  
HETATM   99  H58 UNL     1      -8.416  -1.466   1.038  1.00  0.00           H  
HETATM  100  H59 UNL     1     -10.040  -1.259   0.397  1.00  0.00           H  
HETATM  101  H60 UNL     1      -8.777  -1.571  -0.790  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   39   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7    8   52
CONECT    7   53   54   55
CONECT    8    9   37   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   37   61
CONECT   12   13   34   62
CONECT   13   14   63   64
CONECT   14   15   15   65
CONECT   15   16   32
CONECT   16   17   66   67
CONECT   17   18   30   68
CONECT   18   19
CONECT   19   20   28   69
CONECT   20   21
CONECT   21   22   24   70
CONECT   22   23   71   72
CONECT   23   73
CONECT   24   25   26   74
CONECT   25   75
CONECT   26   27   28   76
CONECT   27   77
CONECT   28   29   78
CONECT   29   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   34
CONECT   33   84   85   86
CONECT   34   35   87
CONECT   35   36   88   89
CONECT   36   37   90   91
CONECT   37   38
CONECT   38   92   93   94
CONECT   39   40   41   95
CONECT   40   96   97   98
CONECT   41   99  100  101
END

HMDB0302569
     RDKit          3D
Coriandrinol
101105  0  0  0  0  0  0  0  0999 V2000
   -7.7885    3.0260   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    2.6118    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    1.0843    0.7298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2912    0.7694    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -0.6335    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.9164   -0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2410   -0.4926   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.5946    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.8229    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.8257    2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    0.1279    0.9306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1460   -0.2997    1.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9848    0.7828    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.3344    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.5371    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.8687    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -0.7358   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    0.1113   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -0.4895   -0.7938 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1927   -0.6085    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    0.1121    0.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0873    0.1130    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2494    0.8350    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    1.5589   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3302    2.0870   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910    1.7270   -1.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9674    2.3239   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    0.3641   -1.9516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8012   -0.1854   -2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.0338   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.7355   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.2017   -0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3204   -2.7018   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.8281   -0.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2161   -1.9858   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.6179   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.1324    0.7591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7612   -2.0992    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8173    0.4461    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0834    1.0324    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9421   -1.0458    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4789    2.5605   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274    3.0004   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0488    4.1262   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8052    2.9488    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387    3.0639    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434    0.8933    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491    1.5375    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771    1.0437   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446   -1.2896   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021   -1.0296    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -2.0731   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    0.4867   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -1.2949   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -0.3134   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -1.1314    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    1.0561    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175    1.5882    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    1.8996    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.3806    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    0.7081    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -1.1760    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    1.7682    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    0.9305    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    0.7798    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -1.8828    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.1732    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.6903   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280   -1.5292   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -0.3616   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    0.5600    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3481   -0.9481    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7408    0.4776    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    2.1241    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227    2.8228   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    2.4112   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    2.5144   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808    0.4724   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785   -1.1332   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.0244   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    1.0383   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.5618   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.0023   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.1559    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -2.9660   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -3.2318   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.0214   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.9299   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.1049   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -2.4969   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -0.7432   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -2.8200    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -1.6078    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -2.6990    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9280    0.6695   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8904    0.2891    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8979    1.1574    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3809    1.9785    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4159   -1.4663    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0398   -1.2593    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7771   -1.5710   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  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
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
  3 39  1  0
 39 40  1  0
 39 41  1  0
 37  8  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 12 62  1  1
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
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 19 69  1  6
 21 70  1  6
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  6
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
beta-Sitosterol glucutonide	MeSH
beta-Sitosterol glucoside	MeSH
beta-Sitosterol-beta-D-glycoside	MeSH
Daucosterol	MeSH
Lyoniside	MeSH
Sitosterol beta-D-glucoside	MeSH
beta-Sitosteryl-beta-D-glucopyranoside	MeSH
Eleutheroside a	MeSH
Sitosterol glucuronide	MeSH

Chemical Formula

C₃₅H₆₀O₆

Average Molecular Weight

576.859

Monoisotopic Molecular Weight

576.438989652

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,10S,11S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,10S,11S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CC[C@@]([H])(CC)C(C)C)C1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24?,25+,26?,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

InChI Key

NPJICTMALKLTFW-QYDWNGEASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Steroidal glycoside
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302569)

Food

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

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	5.71	ALOGPS
logP	6.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	69.48 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]+	240.232	32859911
AllCCS	[M+H-H2O]+	239.346	32859911
AllCCS	[M+Na]+	241.247	32859911
AllCCS	[M+NH4]+	241.025	32859911
AllCCS	[M-H]-	215.152	32859911
AllCCS	[M+Na-2H]-	219.305	32859911
AllCCS	[M+HCOO]-	223.994	32859911
DeepCCS	[M-2H]-	253.369	30932474
DeepCCS	[M+Na]+	227.504	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 - Coriandrinol 10V, Positive-QTOF	splash10-016s-1106790000-1843fd99499fbb9864b3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 20V, Positive-QTOF	splash10-014j-3419610000-5cb9db6c72c53a0846ed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 40V, Positive-QTOF	splash10-00kb-7649200000-1c134a1e8300692bbc3b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 10V, Negative-QTOF	splash10-01t9-1202590000-d08045ba0015a46fcadf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 20V, Negative-QTOF	splash10-03di-1203920000-425a9fe2e7931707db31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 40V, Negative-QTOF	splash10-03dj-8009800000-e19b09270eba5759fbc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 10V, Positive-QTOF	splash10-004i-1000190000-302873857b7c504b3d84	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 20V, Positive-QTOF	splash10-004i-9028280000-9cd9b5de82126f3784ad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 40V, Positive-QTOF	splash10-0a6r-9101710000-bf1f861ce1d9137ae505	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 10V, Negative-QTOF	splash10-004i-0000090000-c184a57aa73bb5653a97	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 20V, Negative-QTOF	splash10-004i-3000390000-0aa956505b96cd4df574	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coriandrinol 40V, Negative-QTOF	splash10-0a4j-9103320000-7c033f99e18c7b261c3d	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

FDB005190

KNApSAcK ID

Not Available

Chemspider ID

64693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71628

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 Coriandrinol (HMDB0302569)

MOL for HMDB0302569 (Coriandrinol)

3D MOL for HMDB0302569 (Coriandrinol)

3D SDF for HMDB0302569 (Coriandrinol)

3D-SDF for HMDB0302569 (Coriandrinol)

PDB for HMDB0302569 (Coriandrinol)

3D PDB for HMDB0302569 (Coriandrinol)

SMILES for HMDB0302569 (Coriandrinol)

INCHI for HMDB0302569 (Coriandrinol)

Structure for HMDB0302569 (Coriandrinol)

3D Structure for HMDB0302569 (Coriandrinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra