MiMeDB: Showing metabocard for Ergocalciferol (MMDBc0000167)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:38:19 UTC

Update Date

2024-09-28 03:21:36 UTC

Metabolite ID

MMDBc0000167

Metabolite Identification

Common Name

Ergocalciferol

Description

Ergocalciferol is a form of Vitamin D, also called vitamin D2. It is created from viosterol, which in turn is created when ultraviolet light activates ergosterol. Ergocalciferol is used in the treatment of hypcalcemia and in dialysis-dependent renal failure. Ergoalcifediol is a fat soluble steroid hormone precursor of vitamin D that contributes to the maintenance of normal levels of calcium and phosphorus in the bloodstream. Vitamin D2 is the form of vitamin D most commonly added to foods and nutritional supplements. Vitamin D2 must be transformed (hydroxylated) into one of two active forms via the liver or kidney. Once transformed, it binds to the vitamin D receptor that then leads to a variety of regulatory roles.

Structure

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

153
  Mrv1652305271900112D          

 31 33  0  0  1  0            999 V2000
    1.6500   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  6  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0000900
     RDKit          3D
Ergocalciferol
 73 75  0  0  0  0  0  0  0  0999 V2000
    4.0353   -0.2956   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -0.2571   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.0955   -2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371   -0.4180   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3034    1.0713   -1.3429 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4852    1.7501   -1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    1.5249   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.6450   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.6068    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -0.2838   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -0.2317    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.7764    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    0.9096    2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2251    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -0.5023    1.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9386    0.7275    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.1226    0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2814   -1.3724   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -1.8471   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.6919    0.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8503   -1.7109    1.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4035   -3.0834    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.6275    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.8064    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    0.2221   -0.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1490    0.0299   -1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    1.6321   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509    2.5009   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.0833   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.2529   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.9993   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.1594   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -2.0714   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -0.7155   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -0.7617   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    1.2890   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    1.7991   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.5923   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.3328    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.3135    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -1.0431   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    1.7594    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.6311    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    1.0723    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.8384    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -1.0922    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.0978    3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.1698   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    0.5438   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    1.4807    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -2.1023    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -2.1496   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -0.4228   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -1.3167   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -2.9195   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -2.5724    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.7580    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -3.8099    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -3.3094    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.0835   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.3943    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873   -1.8590   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543    0.0201    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711    0.4696   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -1.0356   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.6010   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913    1.7702    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170    1.9568   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    2.6976   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6496    3.4516   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    2.5377   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    1.2931   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775    2.9076   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
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 13 44  1  0
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 17 51  1  1
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 22 58  1  0
 22 59  1  0
 22 60  1  0
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 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

153
  Mrv1652305271900112D          

 31 33  0  0  1  0            999 V2000
    1.6500   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  6  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000167

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
MECHNRXZTMCUDQ-RKHKHRCZSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.72109432889645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
7.59

> <JCHEM_LOGP>
7.050558194333334

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
128.88969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergocalciferol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000900
     RDKit          3D
Ergocalciferol
 73 75  0  0  0  0  0  0  0  0999 V2000
    4.0353   -0.2956   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -0.2571   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.0955   -2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371   -0.4180   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3034    1.0713   -1.3429 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4852    1.7501   -1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    1.5249   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.6450   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.6068    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -0.2838   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -0.2317    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.7764    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    0.9096    2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2251    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -0.5023    1.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9386    0.7275    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.1226    0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2814   -1.3724   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -1.8471   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.6919    0.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8503   -1.7109    1.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4035   -3.0834    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.6275    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.8064    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    0.2221   -0.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1490    0.0299   -1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    1.6321   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509    2.5009   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.0833   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.2529   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.9993   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.1594   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -2.0714   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -0.7155   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -0.7617   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    1.2890   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    1.7991   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.5923   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.3328    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.3135    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -1.0431   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    1.7594    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.6311    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    1.0723    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.8384    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -1.0922    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.0978    3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.1698   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    0.5438   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    1.4807    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -2.1023    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -2.1496   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -0.4228   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -1.3167   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -2.9195   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -2.5724    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.7580    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -3.8099    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -3.3094    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.0835   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.3943    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873   -1.8590   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543    0.0201    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711    0.4696   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -1.0356   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.6010   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913    1.7702    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170    1.9568   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    2.6976   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6496    3.4516   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    2.5377   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    1.2931   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775    2.9076   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  1
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  1
 21 57  1  1
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 153                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       3.080  -7.464   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.415   1.777   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.872   2.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.415   0.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.771   1.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.872  -0.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   2.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.350   3.709   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -0.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   3.317   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748   1.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.748   0.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.322   4.856   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.857   4.027   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081  -2.074   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.336   5.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.748  -2.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.843   5.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.748  -4.384   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.321   7.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414  -5.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.871   4.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.081  -5.154   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -6.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.081  -6.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.748  -7.464   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.293   8.419   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.828   7.590   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.415  -4.384   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      11.089   2.437   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       8.545  -0.989   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2    3    4    7   10                                             
CONECT    3    2    5    8   30                                             
CONECT    4    2    6    9   31                                             
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    2   11                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4   12   15                                                  
CONECT   10    2                                                            
CONECT   11    7   12                                                       
CONECT   12    9   11                                                       
CONECT   13    8                                                            
CONECT   14    8   16                                                       
CONECT   15    9   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20   22                                                  
CONECT   19   17   21   23                                                  
CONECT   20   18   27   28                                                  
CONECT   21   19   24                                                       
CONECT   22   18                                                            
CONECT   23   19   25   29                                                  
CONECT   24    1   21   26                                                  
CONECT   25   23   26                                                       
CONECT   26   24   25                                                       
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29   23                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0000900
HETATM    1  C1  UNL     1       4.035  -0.296  -2.535  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.079  -0.257  -1.771  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.289  -1.095  -2.036  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.437  -0.418  -1.237  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.303   1.071  -1.343  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.485   1.750  -1.163  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.223   1.525  -0.351  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.059   0.645  -0.619  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.016   0.607   0.159  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.877  -0.284  -0.029  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.819  -0.232   0.770  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.873   0.776   1.846  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.610   0.910   2.623  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.350  -0.225   2.535  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.611  -0.502   1.105  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.939   0.727   0.303  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.706  -1.123   0.566  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.281  -1.372  -0.846  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.157  -1.847  -0.684  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.452  -1.692   0.810  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.850  -1.711   1.188  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.403  -3.083   0.744  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.736  -0.628   0.741  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.848  -0.806   0.059  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.788   0.222  -0.425  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.149   0.030  -1.884  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.428   1.632  -0.113  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.551   2.501  -0.692  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.158   2.083  -0.802  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.119   0.253  -2.455  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.092  -0.999  -3.390  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.545  -1.159  -3.093  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.135  -2.071  -1.537  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.360  -0.716  -0.176  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.417  -0.762  -1.619  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.873   1.289  -2.351  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.745   1.799  -0.227  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.000   2.592  -0.487  1.00  0.00           H  
HETATM   39  H10 UNL     1       6.573   1.333   0.699  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.033   1.314   1.012  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.907  -1.043  -0.777  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.103   1.759   1.333  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.705   0.631   2.565  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.812   1.072   3.725  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.090   1.838   2.314  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.092  -1.092   3.051  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.300   0.098   3.010  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.017   1.170  -0.164  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.620   0.544  -0.526  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.382   1.481   0.980  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.780  -2.102   1.082  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.902  -2.150  -1.341  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.276  -0.423  -1.402  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.866  -1.317  -1.318  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.186  -2.919  -0.978  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.907  -2.572   1.276  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.912  -1.758   2.309  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.605  -3.810   1.018  1.00  0.00           H  
HETATM   59  H30 UNL     1      -4.346  -3.309   1.243  1.00  0.00           H  
HETATM   60  H31 UNL     1      -3.458  -3.083  -0.362  1.00  0.00           H  
HETATM   61  H32 UNL     1      -3.482   0.394   0.981  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.087  -1.859  -0.169  1.00  0.00           H  
HETATM   63  H34 UNL     1      -6.754   0.020   0.131  1.00  0.00           H  
HETATM   64  H35 UNL     1      -7.171   0.470  -2.040  1.00  0.00           H  
HETATM   65  H36 UNL     1      -6.211  -1.036  -2.113  1.00  0.00           H  
HETATM   66  H37 UNL     1      -5.482   0.601  -2.560  1.00  0.00           H  
HETATM   67  H38 UNL     1      -5.391   1.770   0.979  1.00  0.00           H  
HETATM   68  H39 UNL     1      -7.517   1.957  -0.658  1.00  0.00           H  
HETATM   69  H40 UNL     1      -6.315   2.698  -1.753  1.00  0.00           H  
HETATM   70  H41 UNL     1      -6.650   3.452  -0.110  1.00  0.00           H  
HETATM   71  H42 UNL     1      -3.504   2.538  -0.034  1.00  0.00           H  
HETATM   72  H43 UNL     1      -3.693   1.293  -1.395  1.00  0.00           H  
HETATM   73  H44 UNL     1      -4.377   2.908  -1.541  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3    8
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37
CONECT    7    8   38   39
CONECT    8    9    9
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   17
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   17   20
CONECT   16   48   49   50
CONECT   17   18   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   56
CONECT   21   22   23   57
CONECT   22   58   59   60
CONECT   23   24   24   61
CONECT   24   25   62
CONECT   25   26   27   63
CONECT   26   64   65   66
CONECT   27   28   29   67
CONECT   28   68   69   70
CONECT   29   71   72   73
END

HMDB0000900
     RDKit          3D
Ergocalciferol
 73 75  0  0  0  0  0  0  0  0999 V2000
    4.0353   -0.2956   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -0.2571   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.0955   -2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371   -0.4180   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3034    1.0713   -1.3429 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4852    1.7501   -1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    1.5249   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.6450   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.6068    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -0.2838   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -0.2317    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.7764    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    0.9096    2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2251    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -0.5023    1.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9386    0.7275    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.1226    0.5664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2814   -1.3724   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -1.8471   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.6919    0.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8503   -1.7109    1.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4035   -3.0834    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.6275    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -0.8064    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    0.2221   -0.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1490    0.0299   -1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    1.6321   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509    2.5009   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.0833   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.2529   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.9993   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.1594   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -2.0714   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -0.7155   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -0.7617   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    1.2890   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    1.7991   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.5923   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.3328    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.3135    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -1.0431   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    1.7594    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.6311    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    1.0723    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.8384    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -1.0922    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.0978    3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.1698   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    0.5438   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    1.4807    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -2.1023    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -2.1496   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -0.4228   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -1.3167   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -2.9195   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -2.5724    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.7580    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -3.8099    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -3.3094    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.0835   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.3943    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873   -1.8590   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543    0.0201    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711    0.4696   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -1.0356   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.6010   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913    1.7702    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170    1.9568   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3154    2.6976   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6496    3.4516   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    2.5377   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    1.2931   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775    2.9076   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
  8  2  1  0
 17 11  1  0
 20 15  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  1
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  1
 21 57  1  1
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

Synonyms

Value	Source
(3beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol	ChEBI
(5Z,7E,22E)-(3S)-9,10-Seco-5,7,10(19),22-ergostatetraen-3-ol	ChEBI
(5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol	ChEBI
Activated ergosterol	ChEBI
Calciferol	ChEBI
Ercalciol	ChEBI
Ergocalciferolum	ChEBI
Oleovitamin D2	ChEBI
Viosterol	ChEBI
Vitamina D2	ChEBI
Vitamin D2	Kegg
Drisdol	Kegg
(3b,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol	Generator
(3Β,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol	Generator
(+)-Vitamin D2	HMDB
(5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol	HMDB
22-Tetraen 3beta 9,10,secoergosta-5,7,10(19)-ol	HMDB
4-Methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3ah)-indanylidene]ethylidene]-cyclohexanol	HMDB
9,10-Secoergosta-5,7,10(19),22-tetraen-3b-ol	HMDB
beta-Ol	HMDB
Buco-D	HMDB
Calciferon 2	HMDB
Condacaps	HMDB
Condocaps	HMDB
Condol	HMDB
Crtron	HMDB
Crystallina	HMDB
D-Arthin	HMDB
D-Tracetten	HMDB
Daral	HMDB
Davitamon D	HMDB
Davitin	HMDB
De-rat concentrate	HMDB
Decaps	HMDB
Dee-osterol	HMDB
Dee-ron	HMDB
Dee-ronal	HMDB
Dee-roual	HMDB
delta-Arthin	HMDB
delta-Tracetten	HMDB
Deltalin	HMDB
Deratol	HMDB
Detalup	HMDB
Diactol	HMDB
Divit urto	HMDB
Doral	HMDB
Ergocalciferol oil	HMDB
Ergorone	HMDB
Ergosterol activated	HMDB
Ergosterol irradiated	HMDB
Ertron	HMDB
Fortodyl	HMDB
Geltabs	HMDB
Hi-deratol	HMDB
Infron	HMDB
Irradiated ergosta-5,7,22-trien-3beta-ol	HMDB
Metadee	HMDB
Mina D2	HMDB
Mulsiferol	HMDB
Mykostin	HMDB
Novovitamin-D	HMDB
Oleovitamin D	HMDB
Osteil	HMDB
Ostelin	HMDB
Radiostol	HMDB
Radstein	HMDB
Radsterin	HMDB
Rodine C	HMDB
Shock-ferol	HMDB
Shock-ferol sterogyl	HMDB
Sterogyl	HMDB
Synthetic vitamin D	HMDB
Uvesterol D	HMDB
Uvesterol-D	HMDB
Vio D	HMDB
Vio-D	HMDB
Viostdrol	HMDB
Viosterol in oil	HMDB
Vitavel-D	HMDB
Calciferols	HMDB
Ergocalciferols	HMDB
D2, Vitamin	HMDB
Vitamin D 2	HMDB
Ergocalciferol	ChEBI

Molecular Formula

C₂₈H₄₄O

Average Mass

396.6484

Monoisotopic Mass

396.33921603

IUPAC Name

(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

Traditional Name

ergocalciferol

CAS Registry Number

50-14-6

SMILES

[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C

InChI Identifier

InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

InChI Key

MECHNRXZTMCUDQ-RKHKHRCZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

hydroxy seco-steroid (CHEBI:28934 )
seco-ergostane (CHEBI:28934 )
vitamin D (CHEBI:28934 )
Vitamin D2 and derivatives (C05441 )
Fat-soluble vitamins (C05441 )
Vitamin D2 and derivatives (LMST03010000 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00043 g/L	ALOGPS
logP	7.59	ALOGPS
logP	7.05	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.89 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-003u-3911000000-dba9e396497310b31715	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-003u-3911000000-dba9e396497310b31715	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-3019000000-8a847f6179b3a364ad05	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udl-4103900000-4c6f376ae6706d7e8556	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0002-0129000000-77bd32807ec8ea97183b	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0601-5902000000-ae4a4363ac10f9f0feb7	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-05mo-9800000000-1ea9f4fa17117a9e6515	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-01ot-9801000000-17d2120d47f9c718ea95	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-01ot-9801000000-c10341d61ee2d6369219	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-1129000000-41a3f60b47798eb6bd6c	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ai-4694000000-95577608302dfef840b4	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gx9-9464000000-f7bcbdb6e805513cd661	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-819b52cfd84baf07f550	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-5ed8b1f535a88d73555c	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-3249000000-bf201c27d3bc67289adb	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-0398000000-dfcffd595ce9725ef52c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-4192000000-c93d9259f7db1789c50a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015c-9340000000-aa858d8ca84ec1673a55	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-2f6aa9af0bd8878fb6c6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0109000000-7977d6caa249a0925fb3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1759000000-2c5dd594802c53ac80a1	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Adipose Tissue
Bladder
Blood
Brain
Epidermis
Feces
Fibroblasts
Intestine
Kidney
Liver
Neuron
Ovary
Pancreas
Placenta
Prostate
Saliva
Skeletal Muscle
Spleen
Testis
Urine

Tissue Locations

Adipose Tissue
Bladder
Brain
Epidermis
Fibroblasts
Intestine
Kidney
Liver
Neuron
Ovary
Pancreas
Placenta
Prostate
Skeletal Muscle
Spleen
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192630	Cytochrome P450 3A4	Unknown	P08684	Homo sapiens
MMDBp0192648	Sterol 26-hydroxylase, mitochondrial	Unknown	Q02318	Homo sapiens
MMDBp0192652	25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial	Unknown	O15528	Homo sapiens
MMDBp0193269	Vitamin D3 receptor	Unknown	P11473	Homo sapiens
MMDBp0193270	1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial	Unknown	Q07973	Homo sapiens
MMDBp0193637	Vitamin D 25-hydroxylase	Unknown	Q6VVX0	Homo sapiens
MMDBp0193860	Cytosolic 5'-nucleotidase 3	Enzyme	Q9H0P0	Homo sapiens
MMDBp0194184	UMP-CMP kinase 2, mitochondrial	Enzyme	Q5EBM0	Homo sapiens
MMDBp0195921	Cytosolic 5'-nucleotidase III-like protein	Enzyme	Q969T7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0002375	Ergocalciferol	25-Hydroxyvitamin D2	cytochrome P450, family 27, subfamily A, polypeptide 1		VMH	7690968

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	7	Human feces
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal		Lutjanidae	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Astacidea	FooDB	DTU
Animal		Porphyra umbilicalis	FooDB	34893796
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Octopus vulgaris	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Melanogrammus aeglefinus	FooDB	34893796
Animal		Melanogrammus aeglefinus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal		Gadiformes	FooDB	DTU
Animal		Sebastes viviparus	FooDB	34893796
Animal		Sebastes viviparus	FooDB	34893796
Animal	Meat	Turkey	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Osmerus mordax	FooDB	34893796
Animal	Fat	Sus scrofa domestica	FooDB	DTU
Animal		Gadus	FooDB	DTU
Animal		Osmerus mordax	FooDB	34893796
Animal	Milk	Bos taurus	FooDB	DTU
Animal		Microstomus kitt	FooDB	DTU
Animal	Egg	Anas platyrhynchos	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal		Mytilidae	FooDB	DTU
Animal	Leg meat	Domestic pig	FooDB	DTU
Animal		Mountain hare	FooDB	DTU
Animal	Meat	Rock ptarmigan	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	Pirjo H. Mattila, Vieno I. Piironen, Esko J. Uusi-Rauva, and Pekka E. Koivistoinen. 1995. Contents of Cholecalciferol, Ergocalciferol, and Their 25-Hydroxylated Metabolites in Milk Products and Raw Meat and Liver As Determined by HPLC. J. Agric. Food Chem. 43 (9), pp 2394–†2399
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Ictalurus punctatus	FooDB	34893796
Animal		Hippoglossus hippoglossus	FooDB	DTU
Animal		Ictalurus punctatus	FooDB	34893796
Animal	Meat and skin	Chicken	FooDB	DTU
Animal		Pleuronectiformes	FooDB	34893796
Animal		Thunnus thynnus	FooDB	34893796
Animal		Pleuronectiformes	FooDB	34893796
Animal		Squalus acanthias	FooDB	DTU
Animal		Thunnus thynnus	FooDB	34893796
Animal	Heart	Chicken	FooDB	DTU
Animal	Meat and skin		FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Tongue	Cattle	FooDB	DTU
Animal	Kidney	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Leg	Ranidae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Octopus vulgaris	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Oil	Melanogrammus aeglefinus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Fillet	Sebastes viviparus	FooDB	DTU
Animal	Tongue	Cattle	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	34893796
Animal		Chondrus crispus	FooDB	34893796
Animal	Egg	Gallus gallus	FooDB	34893796
Animal		Oncorhynchus kisutch	FooDB	34893796
Animal		Scomberomorus maculatus	FooDB	34893796
Animal	Egg	Gallus gallus	FooDB	34893796
Animal		Oncorhynchus kisutch	FooDB	34893796
Animal		Scomberomorus maculatus	FooDB	34893796
Animal	Hand with rind	Domestic pig	FooDB	DTU
Animal		Gadus macrocephalus	FooDB	34893796
Animal		Gadus macrocephalus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal	Oil	Gadus	FooDB	DTU
Animal		Mytilus edulis	FooDB	34893796
Animal		Trachinotus carolinus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal		Trachinotus carolinus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Abramis brama	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal	Egg	Anser sp.	FooDB	DTU
Animal		Hippoglossus stenolepis	FooDB	34893796
Animal		Microstomus kitt	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Hippoglossus stenolepis	FooDB	34893796
Animal		Pleuronectiformes	FooDB	DTU
Animal		Buccinidae	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	Manually Annotated
Animal	Meat	Chicken	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal		Anarhichas lupus	FooDB	DTU
Animal		Oncorhynchus gorbuscha	FooDB	34893796
Animal	Heart	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Oncorhynchus gorbuscha	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Leg	Ranidae	FooDB	34893796
Animal	Tongue	Domestic pig	FooDB	DTU
Animal	Leg	Ranidae	FooDB	34893796
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Liver	Cattle	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	30994344
Animal		Gadus morhua	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Gadus morhua	FooDB	34893796
Animal		Nephropidae	FooDB	34893796
Animal		Scombridae	FooDB	DTU
Animal		Melanogrammus aeglefinus	FooDB	DTU
Animal		Nephropidae	FooDB	34893796
Animal		Trachurus symmetricus	FooDB	34893796
Animal	Rib	Domestic pig	FooDB	DTU
Animal	Meat		FooDB	DTU
Animal		Trachurus symmetricus	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Oncorhynchus nerka	FooDB	34893796
Animal	Tongue	Domestic pig	FooDB	DTU
Animal		Homarus americanus	FooDB	34893796
Animal		Oncorhynchus nerka	FooDB	34893796
Animal		Homarus americanus	FooDB	34893796
Animal	Hand	Domestic pig	FooDB	DTU
Animal	Milk	Homo sapiens	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	30994344
Animal		Abramis brama	FooDB	34893796
Animal	Fllet	Gadus	FooDB	DTU
Animal		Pollachius	FooDB	34893796
Animal		Abramis brama	FooDB	34893796
Animal		Pollachius	FooDB	34893796
Animal	Fat	Cattle	FooDB	DTU
Animal		Laminaria	FooDB	34893796
Animal	Meat		FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Salmonidae	FooDB	DTU
Animal		Lateolabrax japonicus	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Lateolabrax japonicus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fat	Anser sp.	FooDB	DTU
Animal		Esox lucius	FooDB	34893796
Animal		Reinhardtius hippoglossoides	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal		Esox lucius	FooDB	34893796
Animal		Reinhardtius hippoglossoides	FooDB	34893796
Animal		Anguilla	FooDB	34893796
Animal		Anguilla	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Turkey	FooDB	34893796
Animal		Astacidea	FooDB	34893796
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Gastropoda	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Heart	Domestic pig	FooDB	DTU
Animal		Stenotomus chrysops	FooDB	34893796
Animal		Nephropidae	FooDB	DTU
Animal		Stenotomus chrysops	FooDB	34893796
Animal		Merlangius merlangus	FooDB	34893796
Animal		Merlangius merlangus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Liver	Chicken	FooDB	DTU
Animal		Cichlidae	FooDB	34893796
Animal		Coregonus	FooDB	34893796
Animal	Fillet	Molva molva	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Acipenser	FooDB	34893796
Animal		Cichlidae	FooDB	34893796
Animal		Coregonus	FooDB	34893796
Animal	Liver		FooDB	DTU
Animal		Acipenser	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Pollachius	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Hand	Domestic pig	FooDB	DTU
Animal		Anguilliformes	FooDB	34893796
Animal		Anguilliformes	FooDB	34893796
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Trisopterus esmarkii	FooDB	DTU
Animal	Fillet	Gadus	FooDB	DTU
Animal	Milk	Homo sapiens	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Liver	Domestic pig	FooDB	DTU
Animal		Esox lucius	FooDB	DTU
Animal		Reinhardtius hippoglossoides	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Belone belone	FooDB	DTU
Animal		Salmonidae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Gastropoda	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin		FooDB	34893796
Animal		Acipenseridae	FooDB	34893796
Animal	Meat	Sheep	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Acipenseridae	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Merlangius merlangus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Limanda limanda	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Hippoglossus	FooDB	34893796
Animal		Teuthida	FooDB	34893796
Animal		Hippoglossus	FooDB	34893796
Animal		Nephropidae	FooDB	DTU
Animal	Meat	Pigeon	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Heart	Cattle	FooDB	DTU
Animal	Liver		FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Pectinidae	FooDB	34893796
Animal		Scophthalmus maximus	FooDB	DTU
Animal	Shoulder	Domestic pig	FooDB	DTU
Animal		Clupea harengus harengus	FooDB	34893796
Animal		Siluriformes	FooDB	34893796
Animal		Clupea harengus harengus	FooDB	34893796
Animal		Siluriformes	FooDB	34893796
Animal	Meat	Turkey	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Anguilliformes	FooDB	DTU
Animal	Fillet	Pollachius	FooDB	DTU
Animal	Liver	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Hand	Domestic pig	FooDB	DTU
Animal	Milk	Capra aegagrus hircus	FooDB	DTU
Animal		Caridea	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal		Mugil cephalus	FooDB	34893796
Animal		Undaria pinnatifida	FooDB	34893796
Animal		Mugil cephalus	FooDB	34893796
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Liver	Domestic pig	FooDB	DTU
Animal	Liver	Gadus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Eucheuma	FooDB	DTU
Animal		Reinhardtius hippoglossoides	FooDB	DTU
Animal		Chicken	FooDB	DTU
Animal	Milk	Homo sapiens	FooDB	DTU
Animal	Meat and skin		FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Xiphias gladius	FooDB	34893796
Animal	Meat	Brachyura	FooDB	DTU
Animal		Salvelinus	FooDB	DTU
Animal		Xiphias gladius	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Acipenseridae	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Crassostrea virginica	FooDB	34893796
Animal		Crassostrea virginica	FooDB	34893796
Animal		Oncorhynchus mykiss	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Thunnus	FooDB	DTU
Animal	Fillet	Micromesistius poutassou	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fillet	Siluriformes	FooDB	DTU
Animal		Sebastes	FooDB	34893796
Animal		Perciformes	FooDB	DTU
Animal		Sebastes	FooDB	34893796
Animal	Meat	Pigeon	FooDB	DTU
Animal		Sebastes	FooDB	34893796
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal		Nephrops norvegicus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Thymus	Cattle	FooDB	DTU
Animal	Neck	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Turkey	FooDB	DTU
Animal		Eucheuma	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal	Fillet	Pollachius	FooDB	DTU
Animal		Saccharina japonica	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Kidney	Cattle	FooDB	DTU
Animal	Liver	Domestic pig	FooDB	DTU
Animal	Hind leg without rind	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Caridea	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Fat	Sus scrofa	FooDB	34893796
Animal	Fat	Sus scrofa	FooDB	34893796
Animal		Mytilidae	FooDB	34893796
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat and skin		FooDB	DTU
Animal	Roe	Gadus	FooDB	DTU
Animal	Meat		FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Cyclopteridae	FooDB	DTU
Animal		Gadiformes	FooDB	34893796
Animal		Salvelinus namaycush	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Brachyura	FooDB	DTU
Animal		Gadiformes	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Acipenseridae	FooDB	DTU
Animal		Micropogonias undulatus	FooDB	34893796
Animal	Roe		FooDB	34893796
Animal		Micropogonias undulatus	FooDB	34893796
Animal	Meat	Cattle	FooDB	DTU
Animal		Sebastes alutus	FooDB	34893796
Animal	Roe		FooDB	34893796
Animal		Sebastes alutus	FooDB	34893796
Animal		Thunnus albacares	FooDB	34893796
Animal		Thunnus albacares	FooDB	34893796
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Soleidae	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Soleidae	FooDB	34893796
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Lota lota	FooDB	DTU
Animal	Thymus	Sheep	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	Manually Annotated
Animal		Coregonus	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal		Pollachius pollachius	FooDB	34893796
Animal		Pollachius pollachius	FooDB	34893796
Animal	Meat	Turkey	FooDB	DTU
Animal	Meat	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fat	Sus scrofa	FooDB	DTU
Animal		Mytilidae	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal		Gadiformes	FooDB	34893796
Animal	Fat	Cattle	FooDB	DTU
Animal		Gadiformes	FooDB	34893796
Animal	Tongue	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Leg with knuckle	Domestic pig	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Cyprinus carpio	FooDB	34893796
Animal		Gadus	FooDB	34893796
Animal		Microstomus kitt	FooDB	34893796
Animal		Oncorhynchus mykiss	FooDB	DTU
Animal			FooDB	34893796
Animal		Cyprinus carpio	FooDB	34893796
Animal		Gadus	FooDB	34893796
Animal		Microstomus kitt	FooDB	34893796
Animal			FooDB	34893796
Animal	Meat	Chicken	FooDB	DTU
Animal		Spirulina	FooDB	34893796
Animal	Kidney	Cattle	FooDB	DTU
Animal	Meat		FooDB	DTU
Animal		Alosa sapidissima	FooDB	34893796
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Alosa sapidissima	FooDB	34893796
Animal		Pleuronectidae	FooDB	DTU
Animal		Sebastes alutus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Sander lucioperca	FooDB	DTU
Animal	Neck	Domestic pig	FooDB	DTU
Animal		Squaliformes	FooDB	34893796
Animal		Lutjanidae	FooDB	34893796
Animal		Squaliformes	FooDB	34893796
Animal	Meat	Turkey	FooDB	34893796
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	34893796
Food			FooDB	DTU
Food	Coffee	Coffea arabica	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food		Coffea arabica	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Coffee	Coffea canephora	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food		Coffea canephora	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Plant	Seed	Vigna angularis	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant	Fruit	Ananas comosus	FooDB	DTU
Plant		Crocus sativus	FooDB	34893796
Plant	Seed	Lablab purpureus	FooDB	34893796
Plant	Seed	Medicago sativa	FooDB	DTU
Plant		Sagittaria latifolia	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant		Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	DTU
Plant	Fruit	Annona muricata	FooDB	34893796
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	34893796
Plant	Oil	Cocos nucifera	FooDB	DTU
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Fruit	Prunus persica	FooDB	DTU
Plant	Nut	Pinus	FooDB	DTU
Plant	Seed	Foeniculum vulgare	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	DTU
Plant	Fruit	Vaccinium vitis-idaea	FooDB	DTU
Plant		Spinacia oleracea	FooDB	DTU
Plant	Nut	Castanea sativa	FooDB	34893796
Plant		Spinacia oleracea	FooDB	34893796
Plant		Opuntia cochenillifera	FooDB	34893796
Plant		Brassica perviridis	FooDB	34893796
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Fruit	Sambucus	FooDB	DTU
Plant		Cantharellus cibarius	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Nut	Corylus	FooDB	DTU
Plant	Fruit	Cucumis sativus	FooDB	34893796
Plant		Tamarindus indica	FooDB	34893796
Plant		Manihot esculenta	FooDB	DTU
Plant		Petroselinum crispum	FooDB	34893796
Plant		Scorzonera hispanica	FooDB	DTU
Plant		Manihot esculenta	FooDB	34893796
Plant		Ipomoea batatas	FooDB	DTU
Plant	Nut	Pinus edulis	FooDB	34893796
Plant	Seed	Phaseolus vulgaris	FooDB	DTU
Plant	Oil	Helianthus annuus	FooDB	DTU
Plant	Tea	Hibiscus sabbariffa	FooDB	34893796
Plant	Seed oil	Vitis	FooDB	DTU
Plant	Nut	Juglans	FooDB	34893796
Plant	Root	Raphanus sativus	FooDB	34893796
Plant	Tea		FooDB	34893796
Plant	Nut	Prunus dulcis	FooDB	34893796
Plant	Seed	Glycine max	FooDB	DTU
Plant	Fruit	Psidium guajava	FooDB	34893796
Plant		Lactuca sativa	FooDB	DTU
Plant	Seed	Vigna radiata	FooDB	34893796
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant	Fruit	Ficus carica	FooDB	DTU
Plant		Borago officinalis	FooDB	34893796
Plant		Brassica oleracea var. gemmifera	FooDB	34893796
Plant	Fruit	Passiflora edulis	FooDB	DTU
Plant	Fruit	Actinidia chinensis	FooDB	DTU
Plant	Seed	Cuminum cyminum	FooDB	34893796
Plant	Fruit	Passiflora edulis	FooDB	34893796
Plant	Nut	Carya	FooDB	34893796
Plant	Bulb	Foeniculum vulgare	FooDB	34893796
Plant		Musa x paradisiaca	FooDB	DTU
Plant	Seed	Illicium verum	FooDB	34893796
Plant		Allium	FooDB	DTU
Plant		Abelmoschus esculentus	FooDB	DTU
Plant		Lens culinaris	FooDB	DTU
Plant		Abelmoschus esculentus	FooDB	34893796
Plant	Leaves	Apium graveolens var. secalinum	FooDB	DTU
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	DTU
Plant	Fruit	Citrus x paradisi	FooDB	DTU
Plant		Cantharellus cibarius	FooDB	34893796
Plant	Root	Daucus carota ssp. sativus	FooDB	DTU
Plant	Root	Zingiber officinale	FooDB	DTU
Plant	Fruit	Mangifera indica	FooDB	DTU
Plant		Cantharellus cibarius	FooDB	34893796
Plant	Root	Zingiber officinale	FooDB	34893796
Plant	Fruit	Mangifera indica	FooDB	34893796
Plant	Nut	Arachis hypogaea	FooDB	DTU
Plant		Cantharellus cibarius	FooDB	34893796
Plant		Pisum sativum	FooDB	DTU
Plant	Nut	Pistacia vera	FooDB	34893796
Plant		Cichorium intybus	FooDB	DTU
Plant		Ipomoea aquatica	FooDB	34893796
Plant	Seed	Medicago sativa	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	DTU
Plant	Leaves		FooDB	DTU
Plant	Fruit	Phoenix dactylifera	FooDB	DTU
Plant		Brassica oleracea var. sabauda l.	FooDB	34893796
Plant	Fruit	Prunus persica	FooDB	DTU
Plant		Rorippa nasturtium-aquaticum	FooDB	DTU
Plant		Rorippa nasturtium-aquaticum	FooDB	34893796
Plant	Fruit	Citrus reticulata	FooDB	34893796
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	DTU
Plant	Juice	Citrus limon	FooDB	DTU
Plant	Nut	Corylus	FooDB	34893796
Plant	Seed	Glycine max	FooDB	DUKE
Plant	Fruit	Malus pumila	FooDB	34893796
Plant		Carica papaya	FooDB	DTU
Plant		Armoracia rusticana	FooDB	34893796
Plant	Fruit	Malus	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant		Cynara scolymus	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant		Thymus vulgaris	FooDB	34893796
Plant		Auricularia auricula-judae	FooDB	34893796
Plant	Oil	Juglans	FooDB	DTU
Plant		Lepidium sativum	FooDB	DTU
Plant		Petroselinum crispum	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Fruit	Ribes nigrum	FooDB	DTU
Plant	Leaves		FooDB	DTU
Plant		Lepidium sativum	FooDB	34893796
Plant		Pastinaca sativa	FooDB	DTU
Plant	Fruit	Cucurbita maxima	FooDB	DTU
Plant	Seed	Cajanus cajan	FooDB	34893796
Plant	Fruit	Vitis	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant		Chrysanthemum coronarium	FooDB	34893796
Plant	Seed	Helianthus annuus	FooDB	DTU
Plant		Eruca vesicaria ssp. sativa	FooDB	34893796
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant		Auricularia polytricha	FooDB	34893796
Plant	Root	Beta vulgaris var. rubra	FooDB	DTU
Plant	Sprout	Glycine max	FooDB	DTU
Plant		Brassica oleracea var. gongylodes	FooDB	DTU
Plant		Brassica oleracea var. gongylodes	FooDB	34893796
Plant		Lactuca sativa	FooDB	DTU
Plant	Fruit	Cucumis sativus	FooDB	DTU
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Juice	Prunus	FooDB	DTU
Plant	Sprout	Medicago sativa	FooDB	34893796
Plant		Anethum graveolens	FooDB	DTU
Plant		Mentha spicata	FooDB	34893796
Plant	Fruit		FooDB	34893796
Plant		Brassica napus	FooDB	34893796
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	34893796
Plant	Leaves	Coriandrum sativum	FooDB	34893796
Plant	Ground	Pimenta dioica	FooDB	34893796
Plant		Lactuca sativa l. var. longifolia	FooDB	DTU
Plant	Fruit	Citrus x paradisi	FooDB	34893796
Plant		Thymus vulgaris	FooDB	34893796
Plant		Agaricus bisporus	FooDB	DTU
Plant	Seed	Amaranthus	FooDB	34893796
Plant	Oil	Sesamum orientale	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant		Origanum majorana	FooDB	34893796
Plant	Shoot	Asparagus officinalis	FooDB	34893796
Plant		Cynara scolymus	FooDB	34893796
Plant		Allium	FooDB	DTU
Plant	Fruit	Citrus aurantiifolia	FooDB	DTU
Plant	Fruit	Ribes rubrum	FooDB	34893796
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant	Flour	Solanum tuberosum	FooDB	DTU
Plant	Nut	Carya illinoinensis	FooDB	34893796
Plant		Helianthus tuberosus	FooDB	DTU
Plant	Root	Armoracia rusticana	FooDB	DTU
Plant		Brassica oleracea var. italica	FooDB	DTU
Plant	Seed	Vigna unguiculata	FooDB	34893796
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	34893796
Plant	Root	Foeniculum vulgare	FooDB	DTU
Plant	Leaves		FooDB	DTU
Plant		Lentinus edodes	FooDB	34893796
Plant		Carica papaya	FooDB	34893796
Plant		Lentinus edodes	FooDB	34893796
Plant		Brassica oleracea var. botrytis	FooDB	34893796
Plant		Pastinaca sativa	FooDB	34893796
Plant	Peel	Citrus limon	FooDB	DTU
Plant		Lentinus edodes	FooDB	34893796
Plant	Fruit	Litchi chinensis	FooDB	DTU
Plant		Rosmarinus officinalis	FooDB	34893796
Plant	Fruit	Benincasa hispida	FooDB	34893796
Plant			FooDB	34893796
Plant	Fruit	Litchi chinensis	FooDB	34893796
Plant	Nut	Juglans regia	FooDB	34893796
Plant		Brassica oleracea var. sabauda	FooDB	DTU
Plant		Phaseolus vulgaris	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant		Brassica oleracea var. sabauda	FooDB	34893796
Plant		Apium graveolens var. dulce	FooDB	34893796
Plant		Ipomoea batatas	FooDB	34893796
Plant	Fruit	Ficus carica	FooDB	DTU
Plant	Nut	Corylus avellana	FooDB	34893796
Plant	Nut	Juglans cinerea	FooDB	34893796
Plant	Powder	Rosa	FooDB	DTU
Plant	Oil	Linum usitatissimum	FooDB	DTU
Plant	Fruit	Solanum melongena	FooDB	DTU
Plant		Tetragonia tetragonioides	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant	Root	Arctium lappa	FooDB	34893796
Plant	Fruit	Punica granatum	FooDB	DTU
Plant	Fruit	Physalis	FooDB	DTU
Plant	Fruit	Citrus paradisi x citrus maxima	FooDB	34893796
Plant	Fruit	Artocarpus altilis	FooDB	34893796
Plant	Nut	Castanea mollissima	FooDB	34893796
Plant	Fruit	Punica granatum	FooDB	34893796
Plant		Anethum graveolens	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant	Leaves	Chamerion angustifolium	FooDB	34893796
Plant	Seed	Coriandrum sativum	FooDB	DTU
Plant	Seed	Brosimum alicastrum	FooDB	34893796
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant		Brassica rapa var. chinensis	FooDB	34893796
Plant		Brassica napus	FooDB	DTU
Plant		Grifola frondosa	FooDB	34893796
Plant		Grifola frondosa	FooDB	34893796
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	DTU
Plant		Grifola frondosa	FooDB	34893796
Plant	Fruit	Phoenix dactylifera	FooDB	34893796
Plant	Nut	Pistacia vera	FooDB	DTU
Plant	Oil	Gossypium	FooDB	DTU
Plant	Fruit	Persea americana	FooDB	DTU
Plant	Nut	Castanea crenata	FooDB	34893796
Plant	Seed	Psophocarpus tetragonolobus	FooDB	34893796
Plant	Seed	Sesamum orientale	FooDB	34893796
Plant	Fruit	Diospyros	FooDB	DTU
Plant	Juice	Prunus	FooDB	DTU
Plant	Tea	Matricaria recutita	FooDB	34893796
Plant	Fruit	Citrus aurantiifolia	FooDB	34893796
Plant		Helianthus tuberosus	FooDB	34893796
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Fruit	Prunus domestica	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant	Fruit	Malus pumila	FooDB	DTU
Plant		Allium ampeloprasum	FooDB	DTU
Plant		Morchellaceae	FooDB	34893796
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant		Morchellaceae	FooDB	34893796
Plant		Cynara cardunculus	FooDB	34893796
Plant		Morchellaceae	FooDB	34893796
Plant		Lactuca sativa	FooDB	DTU
Plant		Cichorium intybus	FooDB	34893796
Plant		Lactuca sativa var. capitata	FooDB	34893796
Plant	Fruit	Prunus armeniaca	FooDB	DTU
Plant		Taraxacum officinale	FooDB	34893796
Plant	Oil	Carthamus tinctorius	FooDB	DTU
Plant	Seed	Trigonella foenum-graecum	FooDB	34893796
Plant	Seed	Phaseolus lunatus	FooDB	34893796
Plant		Brassica rapa	FooDB	34893796
Plant	Fruit	Sechium edule	FooDB	DTU
Plant	Seed	Pimpinella anisum	FooDB	34893796
Plant	Nut	Carya illinoinensis	FooDB	DTU
Plant	Root	Beta vulgaris	FooDB	34893796
Plant	Seed	Vigna aconitifolia	FooDB	34893796
Plant		Brassica rapa var. rapa	FooDB	DTU
Plant	Fruit	Ananas comosus	FooDB	DTU
Plant		Solanum tuberosum	FooDB	DTU
Plant	Fruit	Rubus x loganobaccus	FooDB	DTU
Plant		Agave	FooDB	34893796
Plant	Fruit	Citrus sinensis	FooDB	DTU
Plant	Root	Daucus carota ssp. sativus	FooDB	DTU
Plant		Xanthosoma sagittifolium	FooDB	34893796
Plant		Ipomoea batatas	FooDB	DTU
Plant		Brassica alboglabra	FooDB	34893796
Plant		Origanum x majoricum	FooDB	34893796
Plant	Oil		FooDB	34893796
Plant	Bean sprout	Vigna radiata	FooDB	DTU
Plant	Nut	Juglans nigra	FooDB	34893796
Plant	Shoot	Apium graveolens var. rapaceum	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant	Fruit	Citrus latifolia	FooDB	34893796
Plant	Seed	Linum usitatissimum	FooDB	DTU
Plant		Chenopodium quinoa	FooDB	34893796
Plant		Brassica rapa var. chinensis	FooDB	DTU
Plant		Chenopodium album	FooDB	34893796
Plant	Fruit	Rosa	FooDB	DTU
Plant	Tea	Camellia sinensis	FooDB	34893796
Plant	Fruit	Capsicum annuum 'jalapeno'	FooDB	34893796
Plant		Allium tuberosum	FooDB	34893796
Plant	Seed	Gossypium	FooDB	34893796
Plant		Lens culinaris	FooDB	DTU
Plant	Seed	Sesamum orientale	FooDB	DTU
Plant	Fruit	Citrus limon	FooDB	DTU
Plant	Fruit	Cucurbita	FooDB	DTU
Plant	Seed	Pisum sativum	FooDB	DTU
Plant	Fruit	Citrus limon	FooDB	34893796
Plant		Brassica oleracea var. italica	FooDB	DTU
Plant	Seed	Psophocarpus tetragonolobus	FooDB	34893796
Plant	Nut	Bertholletia excelsa	FooDB	DTU
Plant		Rumex	FooDB	34893796
Plant	Ground	Curcuma longa	FooDB	34893796
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Juice	Vitis	FooDB	DTU
Plant	Bulb and lower leaf-portion	Allium ampeloprasum	FooDB	34893796
Plant		Portulaca oleracea	FooDB	34893796
Plant	Leaves	Taraxacum officinale	FooDB	DTU
Plant	Fruit	Persea americana	FooDB	34893796
Plant	Fruit	Rubus x loganobaccus	FooDB	34893796
Plant	Fruit	Solanum melongena	FooDB	34893796
Plant		Cichorium intybus	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant	Fruit	Prunus	FooDB	DTU
Plant		Anethum graveolens	FooDB	DTU
Plant		Brassica rapa	FooDB	DTU
Plant	Fruit	Citrus reticulata	FooDB	DTU
Plant	Fruit	Cucurbita maxima	FooDB	34893796
Plant	Oil	Arachis hypogaea	FooDB	DTU
Plant	Flower	Sesbania bispinosa	FooDB	34893796
Plant		Tragopogon porrifolius	FooDB	34893796
Plant	Oil	Brassica napus var. napus	FooDB	DTU
Plant	Fruit	Sechium edule	FooDB	34893796
Plant		Brassica rapa var. rapa	FooDB	34893796
Plant	Fruit	Malus pumila	FooDB	DTU
Plant	Fruit	Ananas comosus	FooDB	34893796
Plant	Oil	Carthamus tinctorius	FooDB	DTU
Plant		Elettaria cardamomum	FooDB	34893796
Plant		Allium ascalonicum	FooDB	34893796
Plant		Lippia graveolens	FooDB	34893796
Plant		Ocimum basilicum	FooDB	34893796
Plant		Petasites japonicus	FooDB	34893796
Plant	Seed	Vigna unguiculata ssp. unguiculata	FooDB	34893796
Plant	Oil	Cocos nucifera	FooDB	DTU
Plant	Fruit	Prunus armeniaca	FooDB	DTU
Plant		Dioscorea pentaphylla	FooDB	34893796
Plant	Leaves	Coriandrum sativum	FooDB	DTU
Plant		Juglans nigra	FooDB	DTU
Plant		Solanum tuberosum	FooDB	DTU
Plant	Juice	Ribes nigrum	FooDB	DTU
Plant	Fruit	Siraitia grosvenorii	FooDB	34893796
Plant	Seed	Cicer arietinum	FooDB	34893796
Plant	Nut	Macadamia	FooDB	34893796
Plant	Seed	Papaver	FooDB	DTU
Plant	Seed	Vigna radiata	FooDB	DTU
Plant	Fruit	Averrhoa carambola	FooDB	34893796
Plant	Leaves	Camellia sinensis	FooDB	DTU
Plant		Corchorus olitorius	FooDB	34893796
Plant	Fruit	Prunus domestica	FooDB	DTU
Plant		Annona cherimola	FooDB	DTU
Plant	Fruit	Prunus persica var. nucipersica	FooDB	DTU
Plant	Nut	Bertholletia excelsa	FooDB	34893796
Plant		Mentha x piperita	FooDB	34893796
Plant		Lens culinaris	FooDB	34893796
Plant	Nut	Macadamia tetraphylla	FooDB	34893796
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant		Musa acuminata	FooDB	34893796
Plant	Flour	Glycine max	FooDB	DTU
Plant	Ground	Satureja hortensis	FooDB	34893796
Plant		Maranta arundinacea	FooDB	34893796
Plant		Apium graveolens var. rapaceum	FooDB	34893796
Plant	Fruit	Citrullus lanatus	FooDB	DTU
Plant	Fruit	Citrullus lanatus	FooDB	34893796
Plant	Fruit	Cucurbita moschata	FooDB	34893796
Plant	Root	Nelumbo	FooDB	34893796
Plant		Lens culinaris	FooDB	DTU
Plant		Cichorium endivia	FooDB	DTU
Plant	Seed	Sesamum orientale	FooDB	DTU
Plant		Cymbopogon citratus	FooDB	34893796
Plant	Seed		FooDB	34893796
Plant	Seed	Pisum sativum	FooDB	DTU
Plant	Juice	Fragaria x ananassa	FooDB	DTU
Plant	Shoot	Phyllostachys edulis	FooDB	DTU
Plant		Brassica oleracea	FooDB	34893796
Plant		Allium fistulosum	FooDB	34893796
Plant	Shoot	Phyllostachys edulis	FooDB	34893796
Plant		Allium schoenoprasum	FooDB	DTU
Plant		Allium schoenoprasum	FooDB	34893796
Plant	Fruit	Vitis	FooDB	DTU
Plant	Fruit	Citrus reticulata	FooDB	34893796
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Fruit	Cucurbita	FooDB	DTU
Plant	Oil	Elaeis	FooDB	DTU
Plant	Oil	Brassica napus var. napus	FooDB	DTU
Plant		Anthriscus cerefolium	FooDB	DTU
Plant	Fruit	Citrus clementina	FooDB	34893796
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Seed	Lupinus	FooDB	34893796
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Juice	Sambucus	FooDB	DTU
Plant	Fruit	Prunus armeniaca	FooDB	34893796
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant		Brassica napus var. pabularia	FooDB	DTU
Plant		Eriobotrya japonica	FooDB	DTU
Plant	Fruit	Lagenaria siceraria	FooDB	34893796
Plant	Fruit	Malus pumila	FooDB	DTU
Plant		Rheum rhabarbarum	FooDB	DTU
Plant	Root	Cichorium intybus var. sativum	FooDB	34893796
Plant	Seed	Vigna unguiculata ssp. unguiculata	FooDB	34893796
Plant	Fruit	Averrhoa carambola	FooDB	DTU
Plant	Powder	Allium sativum	FooDB	DTU
Plant	Fruit	Cocos nucifera	FooDB	DTU
Plant	Seed	Linum usitatissimum	FooDB	34893796
Plant	Leaves	Coriandrum sativum	FooDB	DTU
Plant	Fruit	Vaccinium	FooDB	DTU
Plant		Beta vulgaris ssp. cicla	FooDB	DTU
Plant		Brassica oleracea	FooDB	34893796
Plant		Beta vulgaris ssp. cicla	FooDB	34893796
Plant	Bean sprout	Phaseolus vulgaris	FooDB	DTU
Plant	Fruit	Cucurbita pepo var. clypeata	FooDB	DTU
Plant	Seed	Cicer arietinum	FooDB	DTU
Plant		Solanum tuberosum	FooDB	DTU
Plant	Juice	Ribes nigrum	FooDB	DTU
Plant		Arachis hypogaea	FooDB	34893796
Plant		Rumex acetosa	FooDB	DTU
Plant	Oil		FooDB	34893796
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	DTU
Plant	Seed	Carum carvi	FooDB	34893796
Plant	Fruit	Momordica charantia	FooDB	34893796
Plant		Wasabia japonica	FooDB	34893796
Plant		Piper nigrum	FooDB	DTU
Plant		Citrus japonica	FooDB	DTU
Plant	Fruit	Citrus sinensis	FooDB	DTU
Plant		Pleurotus ostreatus	FooDB	34893796
Plant		Citrus japonica	FooDB	34893796
Plant		Pleurotus ostreatus	FooDB	34893796
Plant		Spinacia oleracea	FooDB	DTU
Plant		Pleurotus ostreatus	FooDB	34893796
Plant	Oil	Glycine max	FooDB	DTU
Plant	Fruit	Vaccinium myrtillus	FooDB	DTU
Plant		Brassica oleracea var. capitata	FooDB	34893796
Plant	Nut	Castanea	FooDB	DTU
Plant		Cichorium endivia	FooDB	DTU
Plant	Fruit	Vitis	FooDB	34893796
Plant	Fruit	Opuntia	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant	Fruit	Diospyros kaki	FooDB	34893796
Plant	Fruit	Cucurbita pepo var. turbinata	FooDB	34893796
Plant		Cinnamomum	FooDB	DTU
Plant	Juice	Fragaria x ananassa	FooDB	DTU
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	34893796
Plant	Seed	Pisum sativum	FooDB	DTU
Plant	Tuber	Dioscorea	FooDB	DTU
Plant	Tuber	Dioscorea	FooDB	34893796
Plant	Root	Wasabia japonica	FooDB	34893796
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Root	Petroselinum crispum	FooDB	DTU
Plant	Fruit	Pyrus pyrifolia	FooDB	34893796
Plant	Oil	Olea europaea	FooDB	DTU
Plant		Allium cepa	FooDB	34893796
Plant		Brassica oleracea	FooDB	DTU
Plant	Seed	Vigna unguiculata ssp. cylindrica	FooDB	34893796
Plant	Fruit	Cucurbita	FooDB	DTU
Plant		Anthriscus cerefolium	FooDB	DTU
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant		Myristica fragrans	FooDB	DTU
Plant	Juice	Sambucus	FooDB	DTU
Plant	Nut	Cocos nucifera	FooDB	34893796
Plant	Fruit		FooDB	34893796
Plant	Oil	Cirsium	FooDB	DTU
Plant	Ground	Syzygium aromaticum	FooDB	34893796
Plant	Nut	Pinus	FooDB	34893796
Plant	Fruit	Cucumis sativus	FooDB	DTU
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant		Lactuca sativa	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	34893796
Plant	Fruit	Cydonia oblonga	FooDB	DTU
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Fruit	Vaccinium	FooDB	DTU
Plant		Apium graveolens	FooDB	DTU
Plant		Apium graveolens	FooDB	34893796
Plant		Colocasia esculenta	FooDB	34893796
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant		Piper nigrum	FooDB	34893796
Plant	Nut	Ginkgo biloba	FooDB	34893796
Plant	Fruit	Ribes nigrum	FooDB	DTU
Plant	Fruit	Pyrus communis	FooDB	DTU
Plant		Glycine max	FooDB	DTU
Plant	Fruit	Tamarindus indica	FooDB	DTU
Plant		Pleurotus ostreatus	FooDB	DTU
Plant		Origanum vulgare	FooDB	34893796
Plant	Fruit	Vitis	FooDB	34893796
Plant		Rheum rhabarbarum	FooDB	DTU
Plant		Dysphania ambrosioides	FooDB	34893796
Plant		Rheum rhabarbarum	FooDB	34893796
Plant		Prunus dulcis	FooDB	DTU
Plant	Fruit	Psidium guajava	FooDB	DTU
Plant		Cichorium endivia	FooDB	34893796
Plant		Scorzonera hispanica	FooDB	34893796
Plant	Fruit	Ribes uva-crispa	FooDB	DTU
Plant	Oil	Elaeis	FooDB	DTU
Plant	Nut	Castanea	FooDB	34893796
Plant		Lens culinaris	FooDB	DTU
Plant		Allium	FooDB	DTU
Plant		Allium sativum	FooDB	DTU
Plant		Allium sativum	FooDB	34893796
Plant	Ground	Cinnamomum	FooDB	34893796
Plant		Armoracia rusticana	FooDB	DTU
Plant		Pachyrhizus erosus	FooDB	34893796
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	DTU
Plant		Anthriscus cerefolium	FooDB	34893796
Plant	Ground	Myristica fragrans	FooDB	34893796

Source Type	Activity	Data Source	Reference
Drugs	Not Available	U.S. Environmental Protection Agency	CompTox
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	0.0032		0.0017	0.0047	uM	Adult (>18 years old)	Male	Anephrism	HMDB	227368
Human Blood	Detected and Quantified	0.0025		0.0008	0.0042	uM	Adult (>18 years old)	Male	Normal	HMDB	227368
Human Blood	Detected and Quantified	0.003		0.000	0.007	uM	Adult (>18 years old)	Male	Normal	HMDB	227368
Human Saliva	Detected and Quantified	0.008	0.002			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human Adipose tissue	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Bladder	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Brain	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Ovary	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Pancreas	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000900

DrugBank ID

DB00153

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012811

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

28934

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Shepard RM, Horst RL, Hamstra AJ, DeLuca HF: Determination of vitamin D and its metabolites in plasma from normal and anephric man. Biochem J. 1979 Jul 15;182(1):55-69. doi: 10.1042/bj1820055. [PubMed:227368 ]
Bouillon R, Verstuyf A, Zhao J, Tan BK, Van Baelen H: Nonhypercalcemic vitamin D analogs: interactions with the vitamin D-binding protein. Horm Res. 1996;45(3-5):117-21. doi: 10.1159/000184773. [PubMed:8964569 ]
Jones G, Strugnell SA, DeLuca HF: Current understanding of the molecular actions of vitamin D. Physiol Rev. 1998 Oct;78(4):1193-231. doi: 10.1152/physrev.1998.78.4.1193. [PubMed:9790574 ]
Salle BL, Delvin EE, Lapillonne A, Bishop NJ, Glorieux FH: Perinatal metabolism of vitamin D. Am J Clin Nutr. 2000 May;71(5 Suppl):1317S-24S. doi: 10.1093/ajcn/71.5.1317s. [PubMed:10799409 ]
Bischoff HA, Borchers M, Gudat F, Duermueller U, Theiler R, Stahelin HB, Dick W: In situ detection of 1,25-dihydroxyvitamin D3 receptor in human skeletal muscle tissue. Histochem J. 2001 Jan;33(1):19-24. doi: 10.1023/a:1017535728844. [PubMed:11352397 ]
Makishima M, Lu TT, Xie W, Whitfield GK, Domoto H, Evans RM, Haussler MR, Mangelsdorf DJ: Vitamin D receptor as an intestinal bile acid sensor. Science. 2002 May 17;296(5571):1313-6. doi: 10.1126/science.1070477. [PubMed:12016314 ]
Malloy PJ, Xu R, Peng L, Clark PA, Feldman D: A novel mutation in helix 12 of the vitamin D receptor impairs coactivator interaction and causes hereditary 1,25-dihydroxyvitamin D-resistant rickets without alopecia. Mol Endocrinol. 2002 Nov;16(11):2538-46. doi: 10.1210/me.2002-0152. [PubMed:12403843 ]
Tuohimaa P, Tenkanen L, Ahonen M, Lumme S, Jellum E, Hallmans G, Stattin P, Harvei S, Hakulinen T, Luostarinen T, Dillner J, Lehtinen M, Hakama M: Both high and low levels of blood vitamin D are associated with a higher prostate cancer risk: a longitudinal, nested case-control study in the Nordic countries. Int J Cancer. 2004 Jan 1;108(1):104-8. doi: 10.1002/ijc.11375. [PubMed:14618623 ]
Young MV, Schwartz GG, Wang L, Jamieson DP, Whitlatch LW, Flanagan JN, Lokeshwar BL, Holick MF, Chen TC: The prostate 25-hydroxyvitamin D-1 alpha-hydroxylase is not influenced by parathyroid hormone and calcium: implications for prostate cancer chemoprevention by vitamin D. Carcinogenesis. 2004 Jun;25(6):967-71. doi: 10.1093/carcin/bgh082. Epub 2004 Jan 16. [PubMed:14729578 ]
Bischoff-Ferrari HA, Borchers M, Gudat F, Durmuller U, Stahelin HB, Dick W: Vitamin D receptor expression in human muscle tissue decreases with age. J Bone Miner Res. 2004 Feb;19(2):265-9. doi: 10.1359/jbmr.2004.19.2.265. [PubMed:14969396 ]
DeLuca HF: Overview of general physiologic features and functions of vitamin D. Am J Clin Nutr. 2004 Dec;80(6 Suppl):1689S-96S. doi: 10.1093/ajcn/80.6.1689S. [PubMed:15585789 ]
Moreira RO, Duarte MP, Farias ML: [Disturbances of calcium-PTH-vitamin D axis in chronic liver diseases]. Arq Bras Endocrinol Metabol. 2004 Aug;48(4):443-50. doi: 10.1590/s0004-27302004000400004. Epub 2005 Mar 7. [PubMed:15761507 ]
Jorde R, Saleh F, Figenschau Y, Kamycheva E, Haug E, Sundsfjord J: Serum parathyroid hormone (PTH) levels in smokers and non-smokers. The fifth Tromso study. Eur J Endocrinol. 2005 Jan;152(1):39-45. doi: 10.1530/eje.1.01816. [PubMed:15762185 ]
Boyle MP, Noschese ML, Watts SL, Davis ME, Stenner SE, Lechtzin N: Failure of high-dose ergocalciferol to correct vitamin D deficiency in adults with cystic fibrosis. Am J Respir Crit Care Med. 2005 Jul 15;172(2):212-7. doi: 10.1164/rccm.200403-387OC. Epub 2005 Apr 28. [PubMed:15860755 ]
Robinson DM, Scott LJ: Spotlight on paricalcitol in secondary hyperparathyroidism. Treat Endocrinol. 2005;4(3):185-6. doi: 10.2165/00024677-200504030-00007. [PubMed:15898824 ]
Reginster JY: The high prevalence of inadequate serum vitamin D levels and implications for bone health. Curr Med Res Opin. 2005 Apr;21(4):579-86. doi: 10.1185/030079905X41435. [PubMed:15899107 ]
Vieth R: The role of vitamin D in the prevention of osteoporosis. Ann Med. 2005;37(4):278-85. doi: 10.1080/07853890510007313. [PubMed:16019727 ]
Shah N, Bernardini J, Piraino B: Prevalence and correction of 25(OH) vitamin D deficiency in peritoneal dialysis patients. Perit Dial Int. 2005 Jul-Aug;25(4):362-6. [PubMed:16022093 ]
Samanek AJ, Croager EJ, Gies P, Milne E, Prince R, McMichael AJ, Lucas RM, Slevin T: Estimates of beneficial and harmful sun exposure times during the year for major Australian population centres. Med J Aust. 2006 Apr 3;184(7):338-41. doi: 10.5694/j.1326-5377.2006.tb00267.x. [PubMed:16584368 ]
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Bai S, Favus MJ: Vitamin D and calcium receptors: links to hypercalciuria. Curr Opin Nephrol Hypertens. 2006 Jul;15(4):381-5. doi: 10.1097/01.mnh.0000232878.50716.26. [PubMed:16775452 ]

Showing metabocard for Ergocalciferol (MMDBc0000167)

MOL for #<Metabolite:0x00007fdb1c190880>

3D MOL for #<Metabolite:0x00007fdb1c190880>

3D SDF for #<Metabolite:0x00007fdb1c190880>

3D-SDF for #<Metabolite:0x00007fdb1c190880>

PDB for #<Metabolite:0x00007fdb1c190880>

3D PDB for #<Metabolite:0x00007fdb1c190880>

SMILES for #<Metabolite:0x00007fdb1c190880>

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Structure for #<Metabolite:0x00007fdb1c190880>

3D Structure for #<Metabolite:0x00007fdb1c190880>