MiMeDB: Showing metabocard for Calcidiol (MMDBc0048536)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:02:34 UTC

Update Date

2024-09-29 15:12:49 UTC

Metabolite ID

MMDBc0048536

Metabolite Identification

Common Name

Calcidiol

Description

Calcidiol, also known as 25(OH)D3 or rayaldee, 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. Thus, calcidiol is considered to be a secosteroid lipid molecule. Calcidiol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Calcidiol is a potentially toxic compound.

Structure

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


  Mrv0541 04191212102D          

 31 33  0  0  1  0            999 V2000
   -1.0890    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0  0  0  0
 28 24  1  0  0  0  0
 28  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 24  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 24 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 23 30  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0003550
     RDKit          3D
Calcidiol
 73 75  0  0  0  0  0  0  0  0999 V2000
    3.2122    1.5891   -1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    1.2310   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.9910   -2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316    1.0841   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    2.1225   -0.9881 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1581    2.4138   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    1.6431    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.0561   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.3285    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -0.2954    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.9446    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -1.0090    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -1.7031    3.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.1318    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.8732    1.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1578    0.5425    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.6379    0.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2343   -1.5368   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.9104   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.6248    0.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8852   -1.2864    1.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3379    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    0.0420    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.9561    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    0.6548   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    0.5421   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307    1.8648   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.3105   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058   -0.4305   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    1.7070   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.8160   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.0552   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    1.6620   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    0.1007   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    1.3748   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350    3.0392   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    2.6108    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    2.5138    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.8719    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.2301    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.3133   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.0219    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.6399    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -2.7887    2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.6115    4.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.2309    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.9030    3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.2078    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    0.8896    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.7798    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -2.6836    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -2.2942   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.5390   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -1.3722   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -2.9810   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -2.6645    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -1.6381    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -3.3416    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.1667   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -2.4870    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.0795    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.6169    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    1.4584   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.8871    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    1.5800   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -0.1529   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    1.8559    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    2.7262   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    1.9231   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    1.2805   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -0.2491   -2.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -0.3070   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.2611   -0.5036 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  1
 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 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
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
M  END


  Mrv0541 04191212102D          

 31 33  0  0  1  0            999 V2000
   -1.0890    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0  0  0  0
 28 24  1  0  0  0  0
 28  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 24  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 24 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 23 30  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048536

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <INCHI_KEY>
JWUBBDSIWDLEOM-DTOXIADCSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.319516931050124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.654346069666669

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53076846661296

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9842558878714639

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.06059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxyvitamin D3

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003550
     RDKit          3D
Calcidiol
 73 75  0  0  0  0  0  0  0  0999 V2000
    3.2122    1.5891   -1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    1.2310   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.9910   -2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316    1.0841   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    2.1225   -0.9881 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1581    2.4138   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    1.6431    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.0561   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.3285    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -0.2954    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.9446    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -1.0090    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -1.7031    3.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.1318    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.8732    1.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1578    0.5425    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.6379    0.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2343   -1.5368   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.9104   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.6248    0.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8852   -1.2864    1.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3379    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    0.0420    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.9561    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    0.6548   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    0.5421   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307    1.8648   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.3105   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058   -0.4305   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    1.7070   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.8160   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.0552   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    1.6620   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    0.1007   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    1.3748   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350    3.0392   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    2.6108    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    2.5138    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.8719    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.2301    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.3133   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.0219    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.6399    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -2.7887    2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.6115    4.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.2309    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.9030    3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.2078    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    0.8896    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.7798    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -2.6836    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -2.2942   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.5390   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -1.3722   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -2.9810   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -2.6645    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -1.6381    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -3.3416    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.1667   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -2.4870    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.0795    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.6169    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    1.4584   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.8871    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    1.5800   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -0.1529   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    1.8559    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    2.7262   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    1.9231   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    1.2805   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -0.2491   -2.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -0.3070   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.2611   -0.5036 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  1
 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 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
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      -2.033   2.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.033  -0.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.766  -0.403   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.671   0.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.367   1.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.033  -2.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.367   0.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.367  -3.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.367  -4.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.033  -5.317   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.700  -5.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.033  -6.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.699  -4.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.700  -6.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.367  -7.627   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.034  -7.627   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.568   4.399   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.766   3.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.099   4.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.433   3.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.434   4.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.100   2.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.767   4.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.766   2.089   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.099   2.859   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      -0.699   0.073   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -0.699  -1.467   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -0.699   1.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.699   3.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.100   3.629   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.434   2.859   0.000  0.00  0.00           O+0
CONECT    1   28    5                                                       
CONECT    2   26    6    7                                                  
CONECT    3   26    4                                                       
CONECT    4   24    3                                                       
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    2    5                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12   13                                                  
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13   10                                                            
CONECT   14   11   16   15                                                  
CONECT   15   12   14                                                       
CONECT   16   14                                                            
CONECT   17   18                                                            
CONECT   18   24   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   23                                                       
CONECT   21   30                                                            
CONECT   22   30                                                            
CONECT   23   20   30                                                       
CONECT   24   28    4   18   25                                             
CONECT   25   24                                                            
CONECT   26   28    2    3   27                                             
CONECT   27   26                                                            
CONECT   28   26   24    1   29                                             
CONECT   29   28                                                            
CONECT   30   23   21   22   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0003550
HETATM    1  C1  UNL     1       3.212   1.589  -1.921  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.424   1.231  -1.629  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.445   0.991  -2.716  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.832   1.084  -2.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.826   2.123  -0.988  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.158   2.414  -0.692  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.070   1.643   0.245  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.792   1.056  -0.238  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.965   0.329   0.517  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.756  -0.295   0.038  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.004  -0.945   0.888  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.428  -1.009   2.313  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.309  -1.703   3.060  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.045  -1.132   2.812  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.358  -0.873   1.355  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.158   0.543   1.071  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.752  -1.638   0.585  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.234  -1.537  -0.797  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.219  -1.910  -0.630  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.506  -1.625   0.831  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.885  -1.286   1.153  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.739  -2.338   0.418  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.438   0.042   1.146  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.519   0.956   0.026  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.323   0.655  -1.178  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.807   0.542  -0.930  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.331   1.865  -0.373  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.510   0.310  -2.252  1.00  0.00           C  
HETATM   29  O2  UNL     1      -6.206  -0.430  -0.067  1.00  0.00           O  
HETATM   30  H1  UNL     1       2.950   1.707  -2.983  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.464   1.816  -1.184  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.300  -0.055  -3.043  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.328   1.662  -3.566  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.139   0.101  -1.663  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.568   1.375  -2.839  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.335   3.039  -1.398  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.225   2.611   0.294  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.929   2.514   0.896  1.00  0.00           H  
HETATM   39  H10 UNL     1       6.709   0.872   0.728  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.277   0.230   1.572  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.460  -0.313  -0.972  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.668  -0.022   2.752  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.331  -1.640   2.414  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.395  -2.789   2.835  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.525  -1.612   4.152  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.202  -0.231   3.442  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.790  -1.903   3.150  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.703   1.208   1.804  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.244   0.890   0.036  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.926   0.780   1.322  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.792  -2.684   0.890  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.755  -2.294  -1.453  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.340  -0.539  -1.271  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.891  -1.372  -1.314  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.306  -2.981  -0.907  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.365  -2.664   1.295  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.039  -1.638   2.240  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.215  -3.342   0.540  1.00  0.00           H  
HETATM   59  H30 UNL     1      -3.719  -2.167  -0.659  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.709  -2.487   0.888  1.00  0.00           H  
HETATM   61  H32 UNL     1      -4.516  -0.080   1.521  1.00  0.00           H  
HETATM   62  H33 UNL     1      -3.000   0.617   2.027  1.00  0.00           H  
HETATM   63  H34 UNL     1      -2.530   1.458  -0.242  1.00  0.00           H  
HETATM   64  H35 UNL     1      -4.051   1.887   0.454  1.00  0.00           H  
HETATM   65  H36 UNL     1      -4.230   1.580  -1.846  1.00  0.00           H  
HETATM   66  H37 UNL     1      -3.958  -0.153  -1.835  1.00  0.00           H  
HETATM   67  H38 UNL     1      -6.132   1.856   0.737  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.854   2.726  -0.853  1.00  0.00           H  
HETATM   69  H40 UNL     1      -7.438   1.923  -0.471  1.00  0.00           H  
HETATM   70  H41 UNL     1      -6.850   1.280  -2.663  1.00  0.00           H  
HETATM   71  H42 UNL     1      -5.871  -0.249  -2.973  1.00  0.00           H  
HETATM   72  H43 UNL     1      -7.437  -0.307  -2.100  1.00  0.00           H  
HETATM   73  H44 UNL     1      -6.525  -1.261  -0.504  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   61   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   28   29
CONECT   27   67   68   69
CONECT   28   70   71   72
CONECT   29   73
END

HMDB0003550
     RDKit          3D
Calcidiol
 73 75  0  0  0  0  0  0  0  0999 V2000
    3.2122    1.5891   -1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    1.2310   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.9910   -2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316    1.0841   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    2.1225   -0.9881 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1581    2.4138   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    1.6431    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.0561   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.3285    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -0.2954    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.9446    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -1.0090    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -1.7031    3.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.1318    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.8732    1.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1578    0.5425    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.6379    0.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2343   -1.5368   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.9104   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.6248    0.8305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8852   -1.2864    1.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7390   -2.3379    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    0.0420    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.9561    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    0.6548   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    0.5421   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307    1.8648   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    0.3105   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058   -0.4305   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    1.7070   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.8160   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.0552   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    1.6620   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    0.1007   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    1.3748   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350    3.0392   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    2.6108    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    2.5138    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.8719    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    0.2301    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.3133   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.0219    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.6399    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -2.7887    2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.6115    4.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.2309    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.9030    3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.2078    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    0.8896    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.7798    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -2.6836    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -2.2942   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.5390   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -1.3722   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -2.9810   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -2.6645    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -1.6381    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -3.3416    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -2.1667   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -2.4870    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.0795    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.6169    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    1.4584   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.8871    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    1.5800   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579   -0.1529   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    1.8559    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    2.7262   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    1.9231   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8496    1.2805   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -0.2491   -2.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367   -0.3070   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.2611   -0.5036 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  1
 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 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
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
M  END

Synonyms

Value	Source
(3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol	ChEBI
(3S,5Z,7E)-9,10-Secocholesta-5,7,10-triene-3,25-diol	ChEBI
(5Z,7E)-(3S)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol	ChEBI
25(OH)D3	ChEBI
25-Hydroxycholecalciferol	ChEBI
25-Hydroxyvitamin D3	ChEBI
3-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexanol	ChEBI
Calcifediol	ChEBI
Calcifediol anhydrous	ChEBI
Calcifediolum	ChEBI
Rayaldee	ChEBI
(3S,5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene-3,25-diol	Kegg
(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol	Generator
(3Β,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol	Generator
25-Hydroxy-cholecalciferol	HMDB
5,6-cis-25-Hydroxyvitamin D3	HMDB
9,10-Secocholesta-5,7,10(19)-triene-3b,25-diol	HMDB
Calderol	HMDB
Didrogyl	HMDB
Hidroferol	HMDB
25 Hydroxyvitamin D3	HMDB
Calcifediol, (3 beta,5E,7E)-isomer	HMDB
Monohydrate, 25-hydroxycholecalciferol	HMDB
25-Hydroxycholecalciferol monohydrate	HMDB
Anhydrous, calcifediol	HMDB
Organon brand OF calcifediol	HMDB
25 Hydroxyvitamin D 3	HMDB
25-Hydroxyvitamin D 3	HMDB
Aventis brand OF calcifediol	HMDB
Calcifediol aventis brand	HMDB
Calcifediol organon brand	HMDB
Dedrogyl	HMDB
25 Hydroxycholecalciferol	HMDB
25 Hydroxycholecalciferol monohydrate	HMDB
Calcifediol faes brand	HMDB
Calcifediol, (3 alpha,5Z,7E)-isomer	HMDB
Faes brand OF calcifediol	HMDB
Calcidiol	MeSH

Molecular Formula

C₂₇H₄₄O₂

Average Mass

400.6371

Monoisotopic Mass

400.334130652

IUPAC Name

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

Traditional Name

25-hydroxyvitamin D3

CAS Registry Number

19356-17-3

SMILES

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

InChI Identifier

InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

InChI Key

JWUBBDSIWDLEOM-DTOXIADCSA-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
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diol (CHEBI:17933 )
D3 vitamins (CHEBI:17933 )
hydroxycalciol (CHEBI:17933 )
Vitamin D3 and derivatives (C01561 )
Vitamin D3 and derivatives (LMST03020246 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	6.71	ALOGPS
logP	5.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-0.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.06 m³·mol⁻¹	ChemAxon
Polarizability	50.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-001i-2900000000-33a8e563016d6e2e358e	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-00lr-2900000000-f6bedf68127696063061	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-001i-2900000000-33a8e563016d6e2e358e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00lr-2900000000-f6bedf68127696063061	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-3029000000-4c75b5cfbc422ba2a344	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-003r-1403290000-a8eb9294a6df1ce864d2	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 (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0119100000-d3e0a5d2ecb614d781d4	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-0369000000-146e7a23795c22f5b836	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kai-5296000000-412b0c2da61c93271acd	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-ef5150b1dccaed2f9543	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-0009000000-4b22b5c88dc06c01fe89	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00si-2229000000-f4037186ef5a21a16859	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-21157f4aa99daf697271	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-cac0e3874faca9c17f03	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ot-0339000000-37442d1a71c50883b377	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0549100000-68f99126c8d8b4ca7eb7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-5594100000-433f2a913eb577e9397a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-1940000000-e03ff70cb44513aa8ae8	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Blood
Epidermis
Feces
Kidney
Ovary
Prostate
Testis
Urine

Tissue Locations

Epidermis
Kidney
Ovary
Prostate
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000026	Calcidiol	Secalciferol	cytochrome P450, family 24, subfamily A, polypeptide 1	VMH	15358094 8266831
MMDBr0000036	Calcidiol	Calcitriol	cytochrome P450, family 27, subfamily B, polypeptide 1	VMH	14671156 9333115
MMDBr0002378	Vitamin D3	Calcidiol	cytochrome P450, family 27, subfamily A, polypeptide 1	VMH	7690968
MMDBr0003973	Vitamin D3	Calcidiol	Not Available	VMH	7937829
MMDBr0003974	Calcidiol	23S,25-dihydroxyvitamin D3	Not Available	VMH	11012668
MMDBr0003975	Calcidiol	23S,25-dihydroxyvitamin D3	cytochrome P450, family 24, subfamily A, polypeptide 1	VMH	11012668
MMDBr0004204	Calcidiol	Secalciferol	Not Available	VMH	12466393 12485911
MMDBr0005415	Calcidiol	Calcitriol	cytochrome P450, family 27, subfamily B, polypeptide 1	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Nephrotic syndrome	Decreased	Association	Human Urine	HMDB	6969729

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	3	Human feces

Exposure Sources

Source Type	Activity	Data Source	Reference
General Exposome	Not Available	U.S. Environmental Protection Agency	CompTox
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

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	0.0449	0.00749			uM	Children (1-13 years old)	Both	Adrenal hyperplasia, congenital, due to 3-beta-hydroxysteroid dehydrogenase 2 deficiency	HMDB	26079780
Human Blood	Detected and Quantified	0.0549	0.0225			uM	Children (1-13 years old)	Both	Adrenal hyperplasia, congenital, due to 3-beta-hydroxysteroid dehydrogenase 2 deficiency	HMDB	26079780
Human Blood	Detected and Quantified	0.0599	0.0200			uM	Children (1-13 years old)	Both	Adrenal hyperplasia, congenital, due to 3-beta-hydroxysteroid dehydrogenase 2 deficiency	HMDB	26079780
Human Blood	Detected and Quantified	0.044		0.013	0.074	uM	Adult (>18 years old)	Both	Anephrism	HMDB	227368
Human Blood	Detected and Quantified	0.0704				uM	Adult (>18 years old)	Male	Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness	HMDB	26537508
Human Urine	Detected and Quantified	0.0099	0.0019			umol/mmol creatinine	Adult (>18 years old)	Both	Nephrotic syndrome	HMDB	6969729
Human Blood	Detected and Quantified	0.035				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.042				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.0422				uM	Adult (>18 years old)	Both	Normal	HMDB	22975199
Human Blood	Detected and Quantified	0.044				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.0469				uM	Adult (>18 years old)	Both	Normal	HMDB	22975199
Human Blood	Detected and Quantified	0.0547				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.057				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.0577				uM	Adult (>18 years old)	Both	Normal	HMDB	22975199
Human Blood	Detected and Quantified	0.0634				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.064				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.07				uM	Adult (>18 years old)	Female	Normal	HMDB	9109609
Human Blood	Detected and Quantified	0.074				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.078				uM	Adult (>18 years old)	Female	Normal	HMDB	9109609
Human Blood	Detected and Quantified	0.08				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.081				uM	Adult (>18 years old)	Female	Normal	HMDB	8279408
Human Blood	Detected and Quantified	0.0831				uM	Adult (>18 years old)	Female	Normal	HMDB	20332276
Human Blood	Detected and Quantified	0.095				uM	Adult (>18 years old)	Male	Normal	HMDB	9109609
Human Blood	Detected and Quantified	0.108				uM	Adult (>18 years old)	Male	Normal	HMDB	9109609
Human Blood	Detected and Quantified	>0.0749				uM	Not Specified	Not Specified	Normal	HMDB	26537508
Human Blood	Detected and Quantified			0.0300	0.155	uM	Not Specified	Not Specified	Normal	HMDB	23430506
Human Blood	Detected and Quantified	0.0600	0.0146			uM	Adult (>18 years old)	Both	Normal	HMDB	20332255
Human Blood	Detected and Quantified	0.0600	0.0222			uM	Adult (>18 years old)	Female	Normal	HMDB	22523182
Human Blood	Detected and Quantified	0.0678	0.0222			uM	Adult (>18 years old)	Female	Normal	HMDB	22523182
Human Blood	Detected and Quantified	0.0689		0.0459	0.0919	uM	Adult (>18 years old)	Both	Normal	HMDB	227368
Human Blood	Detected and Quantified	0.0700	0.0310			uM	Adult (>18 years old)	Female	Normal	HMDB	8424386
Human Blood	Detected and Quantified	0.0730	0.0310			uM	Adult (>18 years old)	Female	Normal	HMDB	8424386
Human Blood	Detected and Quantified	0.0790	0.0340			uM	Adult (>18 years old)	Male	Normal	HMDB	8424386
Human Blood	Detected and Quantified	0.0830	0.0320			uM	Adult (>18 years old)	Male	Normal	HMDB	8424386
Human Urine	Detected and Quantified	0.092	0.0037			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	6969729
Human Blood	Detected and Quantified	0.13		0.13	0.14	uM	Adult (>18 years old)	Both	Normal	HMDB	227368
Human Blood	Detected and Quantified	0.0245	0.023			uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Epidermis	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 Ovary	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 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

HMDB0003550

DrugBank ID

DB00146

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17933

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 ]
Feingold KR, Williams ML, Pillai S, Menon GK, Halloran BP, Bikle DD, Elias PM: The effect of vitamin D status on cutaneous sterologenesis in vivo and in vitro. Biochim Biophys Acta. 1987 Sep 14;930(2):193-200. doi: 10.1016/0167-4889(87)90031-0. [PubMed:3040120 ]
Gacad MA, Adams JS: Proteins in the heat shock-70 family specifically bind 25-hydroxyvitamin D3 and 17beta-estradiol. J Clin Endocrinol Metab. 1998 Apr;83(4):1264-7. doi: 10.1210/jcem.83.4.4725. [PubMed:9543154 ]
Haden ST, Fuleihan GE, Angell JE, Cotran NM, LeBoff MS: Calcidiol and PTH levels in women attending an osteoporosis program. Calcif Tissue Int. 1999 Apr;64(4):275-9. doi: 10.1007/s002239900618. [PubMed:10089217 ]
Park SB, Suh DH, Youn JI: A pilot study to assess the safety and efficacy of topical calcipotriol treatment in childhood psoriasis. Pediatr Dermatol. 1999 Jul-Aug;16(4):321-5. doi: 10.1046/j.1525-1470.1999.00084.x. [PubMed:10469423 ]
Passadakis P, Ersoy F, Tam P, Memmos D, Siamopoulos K, Ozener C, Akcicek F, Camsari T, Ates K, Ataman R, Vlachojannis J, Dombros N, Utas C, Akpolat T, Bozfakioglu S, Wu GG, Karayaylali I, Arinsoy T, Stathakis C, Yavuz M, Tsakiris D, Dimitriades A, Yilmaz ME, Gultekin M, Karayalcin B, Challa A, Polat N, Oreopoulos DG: Serum levels of prostate-specific antigen and vitamin D in peritoneal dialysis patients. Adv Perit Dial. 2004;20:203-8. [PubMed:15384827 ]
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 ]
Flanagan JN, Young MV, Persons KS, Wang L, Mathieu JS, Whitlatch LW, Holick MF, Chen TC: Vitamin D metabolism in human prostate cells: implications for prostate cancer chemoprevention by vitamin D. Anticancer Res. 2006 Jul-Aug;26(4A):2567-72. [PubMed:16886665 ]
Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Showing metabocard for Calcidiol (MMDBc0048536)

MOL for #<Metabolite:0x00007fdb502d0f90>

3D MOL for #<Metabolite:0x00007fdb502d0f90>

3D SDF for #<Metabolite:0x00007fdb502d0f90>

3D-SDF for #<Metabolite:0x00007fdb502d0f90>

PDB for #<Metabolite:0x00007fdb502d0f90>

3D PDB for #<Metabolite:0x00007fdb502d0f90>

SMILES for #<Metabolite:0x00007fdb502d0f90>

INCHI for #<Metabolite:0x00007fdb502d0f90>

Structure for #<Metabolite:0x00007fdb502d0f90>

3D Structure for #<Metabolite:0x00007fdb502d0f90>