NP-MRD: Showing NP-Card for Ergocalciferol (NP0001407)

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Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-05-04 00:31:05 UTC

NP-MRD ID

NP0001407

Secondary Accession Numbers

None

Natural Product 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
 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

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>
NP0001407

> <DATABASE_NAME>
NP-MRD

> <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

View in JSmol

Synonyms

Value	Source
(+)-Vitamin D2	ChEBI
(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
Buco-D	ChEBI
Calciferol	ChEBI
Decaps	ChEBI
Dee-ron	ChEBI
Deltalin	ChEBI
Diactol	ChEBI
Doral	ChEBI
Drisdol	ChEBI
Ercalciol	ChEBI
Ergocalciferolum	ChEBI
Ertron	ChEBI
Geltabs	ChEBI
Oleovitamin D2	ChEBI
Ostelin	ChEBI
Radiostol	ChEBI
Radsterin	ChEBI
Rodine C	ChEBI
Rodinec	ChEBI
Sterogyl	ChEBI
Vio-D	ChEBI
Viosterol	ChEBI
Vitamina D2	ChEBI
Vitavel-D	ChEBI
Vitamin D2	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
(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
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
Dee-osterol	HMDB
Dee-ronal	HMDB
Dee-roual	HMDB
delta-Arthin	HMDB
delta-Tracetten	HMDB
Deratol	HMDB
Detalup	HMDB
Divit urto	HMDB
Ergocalciferol oil	HMDB
Ergorone	HMDB
Ergosterol activated	HMDB
Ergosterol irradiated	HMDB
Fortodyl	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
Radstein	HMDB
Shock-ferol	HMDB
Shock-ferol sterogyl	HMDB
Synthetic vitamin D	HMDB
Uvesterol D	HMDB
Uvesterol-D	HMDB
Vio D	HMDB
Viostdrol	HMDB
Viosterol in oil	HMDB
Calciferols	HMDB
Ergocalciferols	HMDB
D2, Vitamin	HMDB
Vitamin D 2	HMDB
Ergocalciferol	ChEBI

Chemical Formula

C₂₈H₄₄O

Average Mass

396.6484 Da

Monoisotopic Mass

396.33922 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.133705802 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201.216488466 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)	Bgnzk	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-02	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	DTU Food
Abramis brama	FooDB	DTU Food
Acipenser	FooDB	USDA
Acipenseridae	FooDB	DTU Food
Actinidia chinensis	FooDB	DTU Food
Agaricus bisporus	FooDB	DTU Food
Agave	FooDB	USDA
Allium ampeloprasum	FooDB	USDA
Allium ascalonicum	FooDB	USDA
Allium cepa	FooDB	USDA
Allium cepa L.	FooDB	DTU Food
Allium fistulosum	FooDB	USDA
Allium sativum	FooDB	DTU Food
Allium schoenoprasum	FooDB	DTU Food
Allium tuberosum	FooDB	USDA
Alosa sapidissima	FooDB	USDA
Amaranthus	FooDB	USDA
Anacardium occidentale	FooDB	DTU Food
Ananas comosus	FooDB	DTU Food
Anarhichas lupus	FooDB	DTU Food
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	DTU Food
Anethum graveolens	FooDB	DTU Food
Anguilla	FooDB	USDA
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Annona muricata	FooDB	USDA
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	DTU Food
Apium graveolens	FooDB	DTU Food
Apium graveolens var. dulce	FooDB	USDA
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Arachis hypogaea	FooDB	DTU Food
Arctium lappa	FooDB	USDA
Armoracia rusticana	FooDB	DTU Food
Artocarpus altilis	FooDB	USDA
Asparagus officinalis	FooDB	DTU Food
Astacidea	FooDB	DTU Food
Auricularia auricula-judae	FooDB	USDA
Auricularia polytricha	FooDB	USDA
Avena sativa L.	FooDB	DTU Food
Averrhoa carambola	FooDB	DTU Food
Basella alba	FooDB	USDA
Belone belone	FooDB	DTU Food
Benincasa hispida	FooDB	USDA
Bertholletia excelsa	FooDB	DTU Food
Beta vulgaris	FooDB	USDA
Beta vulgaris ssp. cicla	FooDB	DTU Food
Bison bison	FooDB	FooDB
Borago officinalis	FooDB	USDA
Bos taurus	FooDB	DTU Food
Bos taurus X Bison bison	FooDB	FooDB
Brachyura	FooDB	DTU Food
Brassica alboglabra	FooDB	USDA
Brassica napus	FooDB	DTU Food
Brassica napus var. napus	FooDB	DTU Food
Brassica oleracea	FooDB	DTU Food
Brassica oleracea var. botrytis	FooDB	DTU Food
Brassica oleracea var. capitata	FooDB	USDA
Brassica oleracea var. gemmifera	FooDB	DTU Food
Brassica oleracea var. gongylodes	FooDB	DTU Food
Brassica oleracea var. italica	FooDB	DTU Food
Brassica oleracea var. sabauda	FooDB	DTU Food
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. pekinensis	FooDB	USDA
Brassica rapa var. rapa	FooDB	DTU Food
Brosimum alicastrum	FooDB	USDA
Bubalus bubalis	FooDB	FooDB
Buccinidae	FooDB	USDA
Cajanus cajan	FooDB	USDA
Cantharellus cibarius	FooDB	DTU Food
Capparis spinosa	FooDB	USDA
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	DTU Food
Carica papaya L.	FooDB	DTU Food
Caridea	FooDB	DTU Food
Carthamus tinctorius	FooDB	DTU Food
Carum carvi	FooDB	USDA
Carya	FooDB	USDA
Carya illinoinensis	FooDB	DTU Food
Castanea	FooDB	DTU Food
Castanea crenata	FooDB	USDA
Castanea mollissima	FooDB	USDA
Castanea sativa	FooDB	USDA
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	FooDB	USDA
Chamerion angustifolium	FooDB	USDA
Chenopodium album	FooDB	USDA
Chenopodium quinoa	FooDB	USDA
Chondrus crispus	FooDB	USDA
Chrysanthemum coronarium	FooDB	USDA
Cicer arietinum	FooDB	DTU Food
Cichlidae	FooDB	USDA
Cichorium endivia	FooDB	DTU Food
Cichorium intybus	FooDB	DTU Food
Cinnamomum	FooDB	DTU Food
Cirsium	FooDB	DTU Food
Citrullus lanatus	FooDB	DTU Food
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	DTU Food
Citrus aurantiifolia	FooDB	DTU Food
Citrus latifolia	FooDB	USDA
Citrus limon	FooDB	DTU Food
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	DTU Food
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	DTU Food
Clupea harengus harengus	FooDB	USDA
Clupeinae	FooDB	DTU Food
Cocos nucifera	FooDB	DTU Food
Coffea arabica L.	FooDB	DTU Food
Coffea canephora	FooDB	DTU Food
Colocasia esculenta	FooDB	USDA
Columba	FooDB	FooDB
Columbidae	FooDB	DTU Food
Corchorus olitorius	FooDB	USDA
Coregonus	FooDB	DTU Food
Coriandrum sativum L.	FooDB	DTU Food
Corylus	FooDB	DTU Food
Corylus avellana	FooDB	USDA
Crassostrea virginica	FooDB	USDA
Crocus sativus	FooDB	USDA
Cucumis melo	FooDB	DTU Food
Cucumis sativus L.	FooDB	DTU Food
Cucurbita	FooDB	DTU Food
Cucurbita maxima	FooDB	DTU Food
Cucurbita moschata	FooDB	USDA
Cuminum cyminum	FooDB	USDA
Curcuma longa	FooDB	USDA
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	DTU Food
Cymbopogon citratus	FooDB	USDA
Cynara cardunculus	FooDB	USDA
Cynara scolymus	FooDB	DTU Food
Cyprinus carpio	FooDB	USDA
Daucus carota ssp. sativus	FooDB	DTU Food
Dioscorea	FooDB	DTU Food
Dioscorea pentaphylla	FooDB	USDA
Diospyros	FooDB	DTU Food
Diospyros kaki	FooDB	USDA
Dromaius novaehollandiae	FooDB	FooDB
Dysphania ambrosioides	FooDB	USDA
Elaeis	FooDB	DTU Food
Elettaria cardamomum	FooDB	USDA
Engraulidae	FooDB	DTU Food
Equus caballus	FooDB	FooDB
Eriobotrya japonica	FooDB	DTU Food
Eruca vesicaria subsp. Sativa	FooDB	USDA
Esox lucius	FooDB	DTU Food
Eucheuma	FooDB	DTU Food
Eutrema japonicum	FooDB	USDA
Fagopyrum esculentum	FooDB	DTU Food
Ficus carica	FooDB	DTU Food
Foeniculum vulgare	FooDB	DTU Food
Fragaria x ananassa	FooDB	DTU Food
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gadus macrocephalus	FooDB	USDA
Gadus morhua	FooDB	USDA
Gallus gallus	FooDB	DTU Food
Gastropoda	FooDB	DTU Food
Ginkgo biloba	FooDB	USDA
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gossypium	FooDB	DTU Food
Grifola frondosa	FooDB	USDA
Helianthus annuus L.	FooDB	DTU Food
Helianthus tuberosus	FooDB	DTU Food
Hibiscus sabbariffa	FooDB	USDA
Hippoglossus	FooDB	USDA
Hippoglossus hippoglossus	FooDB	DTU Food
Hippoglossus stenolepis	FooDB	USDA
Homarus americanus	FooDB	USDA
Homo sapiens	LOTUS Database	35616633
Hordeum vulgare	FooDB	DTU Food
Humulus lupulus	LOTUS Database	35616633
Ictalurus punctatus	FooDB	USDA
Illicium verum	FooDB	USDA
Ipomoea batatas	FooDB	DTU Food
Juglans	FooDB	DTU Food
Juglans cinerea	FooDB	USDA
Juglans nigra L.	FooDB	DTU Food
Juglans regia	FooDB	USDA
Lablab purpureus	FooDB	USDA
Lactuca sativa	FooDB	DTU Food
Lagenaria siceraria	FooDB	USDA
Lagopus muta	FooDB	DTU Food
Laminaria	FooDB	USDA
Lens culinaris	FooDB	DTU Food
Lentinus edodes	FooDB	USDA
Lepidium sativum	FooDB	DTU Food
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Limanda limanda	FooDB	DTU Food
Linum usitatissimum	FooDB	DTU Food
Litchi chinensis	FooDB	DTU Food
Lota lota	FooDB	DTU Food
Lupinus	FooDB	USDA
Lutjanidae	FooDB	USDA
Macadamia	FooDB	USDA
Macadamia tetraphylla	FooDB	USDA
Malus	FooDB	DTU Food
Malus pumila	FooDB	DTU Food
Mangifera indica	FooDB	DTU Food
Manihot esculenta	FooDB	DTU Food
Maranta arundinacea	FooDB	USDA
Matricaria recutita	FooDB	USDA
Medicago sativa	FooDB	DTU Food
Melanitta fusca	FooDB	FooDB
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Mentha spicata	FooDB	USDA
Mentha x piperita	FooDB	USDA
Merlangius merlangus	FooDB	DTU Food
Micromesistius poutassou	FooDB	DTU Food
Micropogonias undulatus	FooDB	USDA
Microstomus kitt	FooDB	DTU Food
Molva molva	FooDB	DTU Food
Momordica charantia	FooDB	USDA
Morchellaceae	FooDB	USDA
Mugil cephalus	FooDB	USDA
Musa acuminata	FooDB	USDA
Musa x paradisiaca	FooDB	DTU Food
Myristica fragrans	FooDB	DTU Food
Mytilidae	FooDB	DTU Food
Mytilus edulis	FooDB	USDA
Nelumbo	FooDB	USDA
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Numida meleagris	FooDB	FooDB
Ocimum basilicum	FooDB	USDA
Octopus vulgaris	FooDB	DTU Food
Odocoileus	FooDB	FooDB
Olea europaea	FooDB	DTU Food
Oncorhynchus gorbuscha	FooDB	USDA
Oncorhynchus kisutch	FooDB	USDA
Oncorhynchus mykiss	FooDB	DTU Food
Oncorhynchus nerka	FooDB	USDA
Opuntia	FooDB	DTU Food
Opuntia cochenillifera	FooDB	USDA
Origanum majorana	FooDB	USDA
Origanum vulgare	FooDB	USDA
Origanum X majoricum	FooDB	USDA
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	USDA
Oryza sativa	FooDB	DTU Food
Osmerus mordax	FooDB	USDA
Ovis aries	FooDB	DTU Food
Pachyrhizus erosus	FooDB	USDA
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Passiflora edulis	FooDB	DTU Food
Pastinaca sativa	FooDB	DTU Food
Pectinidae	FooDB	USDA
Perciformes	FooDB	DTU Food
Persea americana	FooDB	DTU Food
Petasites japonicus	FooDB	USDA
Petroselinum crispum	FooDB	DTU Food
Phaseolus lunatus	FooDB	USDA
Phaseolus vulgaris	FooDB	DTU Food
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	DTU Food
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Pimenta dioica	FooDB	USDA
Pimpinella anisum	FooDB	USDA
Pinus	FooDB	DTU Food
Pinus edulis	FooDB	USDA
Piper nigrum L.	FooDB	DTU Food
Pistacia vera	FooDB	DTU Food
Pisum sativum	FooDB	DTU Food
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Pollachius	FooDB	DTU Food
Pollachius pollachius	FooDB	USDA
Portulaca oleracea	FooDB	USDA
Prunus armeniaca	FooDB	DTU Food
Prunus avium L.	FooDB	DTU Food
Prunus domestica	FooDB	DTU Food
Prunus dulcis	FooDB	DTU Food
Prunus persica	FooDB	DTU Food
Prunus persica var. nucipersica	FooDB	DTU Food
Pseudo-nitzschia multistriata	LOTUS Database	35616633
Psidium guajava	FooDB	DTU Food
Psophocarpus tetragonolobus	FooDB	USDA
Punica granatum	FooDB	DTU Food
Pyrus communis	FooDB	DTU Food
Pyrus pyrifolia	FooDB	USDA
Ranidae	FooDB	DTU Food
Raphanus sativus	FooDB	USDA
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Reinhardtius hippoglossoides	FooDB	DTU Food
Rhamnus disperma	KNApSAcK Database	22123792
Rheum rhabarbarum	FooDB	DTU Food
Ribes nigrum	FooDB	DTU Food
Ribes rubrum	FooDB	DTU Food
Ribes uva-crispa	FooDB	DTU Food
Rosa	FooDB	DTU Food
Rumex	FooDB	USDA
Rumex acetosa	FooDB	DTU Food
Saccharina japonica	FooDB	DTU Food
Sagittaria latifolia	FooDB	USDA
Salmonidae	FooDB	DTU Food
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Salvia rosmarinus	FooDB	USDA
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Satureja hortensis L.	FooDB	USDA
Scomberomorus maculatus	FooDB	USDA
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Sebastes	FooDB	USDA
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Secale cereale	FooDB	DTU Food
Sechium edule	FooDB	DTU Food
Sesamum indicum	FooDB	DTU Food
Sesbania bispinosa	FooDB	USDA
Siluriformes	FooDB	DTU Food
Solanum lycopersicum	FooDB	DTU Food
Solanum melongena	FooDB	DTU Food
Solanum tuberosum	FooDB	DTU Food
Soleidae	FooDB	USDA
Sorghum bicolor	FooDB	USDA
Spinacia oleracea	FooDB	DTU Food
Spirulina	FooDB	USDA
Squaliformes	FooDB	USDA
Squalus acanthias	FooDB	DTU Food
Stenotomus chrysops	FooDB	USDA
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	DTU Food
Syzygium aromaticum	FooDB	USDA
Tamarindus indica	FooDB	DTU Food
Taraxacum officinale	FooDB	DTU Food
Tetragonia tetragonioides	FooDB	USDA
Teuthida	FooDB	USDA
Thunnus	FooDB	DTU Food
Thunnus albacares	FooDB	USDA
Thunnus thynnus	FooDB	USDA
Thymus vulgaris	FooDB	USDA
Trachinotus carolinus	FooDB	USDA
Trachurus symmetricus	FooDB	USDA
Tragopogon porrifolius	FooDB	USDA
Trigonella foenum-graecum	FooDB	USDA
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum durum	FooDB	DTU Food
Undaria pinnatifida	FooDB	USDA
Vaccinium	FooDB	DTU Food
Vaccinium myrtillus	FooDB	DTU Food
Vaccinium vitis-idaea	FooDB	DTU Food
Vanilla	FooDB	USDA
Vigna aconitifolia	FooDB	USDA
Vigna angularis	FooDB	DTU Food
Vigna radiata	FooDB	DTU Food
Vigna unguiculata	FooDB	USDA
Vigna unguiculata ssp. cylindrica	FooDB	USDA
Vigna unguiculata ssp. unguiculata	FooDB	USDA
Vigna unguiculata var. sesquipedalis	FooDB	USDA
Vitis	FooDB	DTU Food
Xanthosoma sagittifolium	FooDB	USDA
Xiphias gladius	FooDB	USDA
Zea mays L.	FooDB	DTU Food
Zingiber officinale	FooDB	DTU Food
Zizania	FooDB	USDA

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 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	116.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.05 mg/mL	Not Available
LogP	10.440 (est)	The Good Scents Company Information System

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

External Links

HMDB ID

HMDB0000900

DrugBank ID

DB00153

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

28934

Good Scents ID

rw1242771

References

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. [PubMed:227368 ]
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. [PubMed:16584368 ]
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. [PubMed:11352397 ]
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. [PubMed:15762185 ]
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. [PubMed:14969396 ]
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. Epub 2004 Jan 16. [PubMed:14729578 ]
Jones G, Strugnell SA, DeLuca HF: Current understanding of the molecular actions of vitamin D. Physiol Rev. 1998 Oct;78(4):1193-231. [PubMed:9790574 ]
Langman CB, Brooks ER: Renal osteodystrophy in children: a systemic disease associated with cardiovascular manifestations. Growth Horm IGF Res. 2006 Jul;16 Suppl A:S79-83. Epub 2006 Apr 18. [PubMed:16624609 ]
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. [PubMed:15899107 ]
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. [PubMed:14618623 ]
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. [PubMed:12403843 ]
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. Epub 2005 Apr 28. [PubMed:15860755 ]
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. [PubMed:10799409 ]
Bai S, Favus MJ: Vitamin D and calcium receptors: links to hypercalciuria. Curr Opin Nephrol Hypertens. 2006 Jul;15(4):381-5. [PubMed:16775452 ]
Vieth R: The role of vitamin D in the prevention of osteoporosis. Ann Med. 2005;37(4):278-85. [PubMed:16019727 ]
Robinson DM, Scott LJ: Spotlight on paricalcitol in secondary hyperparathyroidism. Treat Endocrinol. 2005;4(3):185-6. [PubMed:15898824 ]
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. [PubMed:8964569 ]
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. Epub 2005 Mar 7. [PubMed:15761507 ]
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 ]
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. [PubMed:12016314 ]
DeLuca HF: Overview of general physiologic features and functions of vitamin D. Am J Clin Nutr. 2004 Dec;80(6 Suppl):1689S-96S. [PubMed:15585789 ]

Showing NP-Card for Ergocalciferol (NP0001407)

MOL for NP0001407 (Ergocalciferol)

3D MOL for NP0001407 (Ergocalciferol)

3D SDF for NP0001407 (Ergocalciferol)

3D-SDF for NP0001407 (Ergocalciferol)

PDB for NP0001407 (Ergocalciferol)

3D PDB for NP0001407 (Ergocalciferol)

SMILES for NP0001407 (Ergocalciferol)

INCHI for NP0001407 (Ergocalciferol)

Structure for NP0001407 (Ergocalciferol)

3D Structure for NP0001407 (Ergocalciferol)