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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 18:32:06 UTC

Update Date

2022-03-07 02:49:30 UTC

HMDB ID

HMDB0006228

Secondary Accession Numbers

HMDB06228

Metabolite Identification

Common Name

24-Hydroxycalcitriol

Description

24-Hydroxycalcitriol stimulates intestinal calcium transport but not bone calcium mobilization or phosphate transport reactions. (PMID: 163578 ). Vitamin D-24-hydroxylase (24-OHase) is a cytochrome P-450 enzyme that catalyzes the conversion of 1alpha,25-dihydroxyvitamin D3 [1,25-(OH)2D3] to 24-Hydroxycalcitriol (1,24,25-trihydroxyvitamin D3). (PMID: 9165006 ). The administration of 24-Hydroxycalcitriol at doses of 0.2 and 0.3 microg/kg/day produced strong anabolic effects, especially on vertebral cancellous bone that can prevent estrogen depletion-induced bone loss in ovariectomized (OVX) rats. (PMID: 9115161 ).

Structure

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


  Mrv0541 02231220342D          

 33 35  0  0  1  0            999 V2000
   20.2044   -5.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8875  -11.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -11.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -6.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5262   -6.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7456   -7.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0077   -7.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5262   -7.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311   -6.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7825   -5.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0311   -8.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -6.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -7.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5898   -5.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315   -5.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311   -8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8462   -4.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   -4.6161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3167   -9.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9097   -3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021  -11.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0311  -11.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3167  -11.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   -6.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8155   -8.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7170   -3.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3588   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1024   -4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 25  2  1  6  0  0  0
 26  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  6  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 31 21  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0006228
     RDKit          3D
24-Hydroxycalcitriol
 75 77  0  0  0  0  0  0  0  0999 V2000
    3.9881    1.2130    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.7227    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.8037   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.1441   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.2996   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.3858   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.3623   -1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.7108   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.3609   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -1.6463   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2974   -2.3249    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -0.2658   -0.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0987    0.4582    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.2325    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.1329    0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6944   -2.1000    1.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9195   -3.3739    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -1.5625    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982   -1.1988    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.1460   -0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1745   -0.3494   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    1.2833   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.5640    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    1.9052    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    2.0151   -1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    0.7057   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    1.9838   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0913    2.1763   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.1607   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    3.1260    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9472    3.4081    1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.2160    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    1.8081    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -0.5324   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    1.0391    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.9324   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -2.2636   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -0.8200   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -2.4654   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -3.3766   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.4360   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -1.6376    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -3.0002    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.9503    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    0.1839   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    0.5441    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.5309    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.9960    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.4435    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -0.5118   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.4501    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -4.0621    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -3.1490   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -3.8107    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -0.6649    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -2.2970    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.1481   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -1.0080    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -0.2601   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394   -0.3649   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1896    1.6482   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    0.9045    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    2.6007    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    3.0242    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.6586    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.6267    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    1.5005   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244    0.6537   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -0.1926   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3645    1.8311    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    1.6285   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    3.0983   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    4.1036   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    3.8589    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.6104    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 20 21  1  0
 20 22  1  0
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 22 24  1  0
 22 25  1  0
  3 26  1  0
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 30 31  1  0
 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  1
 17 52  1  0
 17 53  1  0
 17 54  1  0
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 26 69  1  0
 27 70  1  1
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
M  END


  Mrv0541 02231220342D          

 33 35  0  0  1  0            999 V2000
   20.2044   -5.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8875  -11.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -11.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -6.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5262   -6.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7456   -7.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0077   -7.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5262   -7.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311   -6.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7825   -5.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0311   -8.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -6.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -7.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5898   -5.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315   -5.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311   -8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8462   -4.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   -4.6161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3167   -9.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9097   -3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021  -11.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0311  -11.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3167  -11.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   -6.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8155   -8.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7170   -3.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3588   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1024   -4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 25  2  1  6  0  0  0
 26  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  6  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 31 21  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006228

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1

> <INCHI_KEY>
WFZKUWGUJVKMHC-UKBUZQLGSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.6359

> <EXACT_MASS>
432.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.12634847772358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.2758373896666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.440273821147645

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.740312123570323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
127.89399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcitetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006228
     RDKit          3D
24-Hydroxycalcitriol
 75 77  0  0  0  0  0  0  0  0999 V2000
    3.9881    1.2130    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.7227    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.8037   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.1441   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.2996   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.3858   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.3623   -1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.7108   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.3609   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -1.6463   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2974   -2.3249    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -0.2658   -0.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0987    0.4582    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.2325    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.1329    0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6944   -2.1000    1.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9195   -3.3739    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -1.5625    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982   -1.1988    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.1460   -0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1745   -0.3494   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    1.2833   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.5640    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    1.9052    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    2.0151   -1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    0.7057   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    1.9838   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0913    2.1763   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.1607   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    3.1260    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9472    3.4081    1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.2160    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    1.8081    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -0.5324   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    1.0391    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.9324   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -2.2636   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -0.8200   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -2.4654   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -3.3766   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.4360   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -1.6376    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -3.0002    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.9503    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    0.1839   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    0.5441    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.5309    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.9960    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.4435    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -0.5118   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.4501    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -4.0621    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -3.1490   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -3.8107    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -0.6649    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -2.2970    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.1481   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -1.0080    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -0.2601   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394   -0.3649   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1896    1.6482   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    0.9045    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    2.6007    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    3.0242    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.6586    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.6267    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    1.5005   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244    0.6537   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -0.1926   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3645    1.8311    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    1.6285   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    3.0983   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    4.1036   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    3.8589    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.6104    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  1
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  6
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      37.715  -9.763   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      25.923 -21.889   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.258 -21.889   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      31.258 -12.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.716 -12.179   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.258 -14.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.614 -13.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.716 -14.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.925 -11.879   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.194 -10.716   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.925 -14.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.258 -11.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.591 -12.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.591 -14.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.701 -10.398   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.165  -9.569   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.925 -16.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.180  -8.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.686  -8.617   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.591 -17.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.165  -7.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.591 -18.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.257 -19.579   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.925 -19.579   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.257 -21.119   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.925 -21.119   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.591 -21.889   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.258 -18.809   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      33.933 -11.988   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      31.389 -15.414   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      38.672  -6.835   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      36.136  -6.007   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.658  -7.471   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    5    6    9   12                                             
CONECT    5    4    7   10   29                                             
CONECT    6    4    8   11   30                                             
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9    4   13                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   14   17                                                  
CONECT   12    4                                                            
CONECT   13    9   14                                                       
CONECT   14   11   13                                                       
CONECT   15   10   18                                                       
CONECT   16   10                                                            
CONECT   17   11   20                                                       
CONECT   18   15   19                                                       
CONECT   19    1   18   21                                                  
CONECT   20   17   22                                                       
CONECT   21   19   31   32   33                                             
CONECT   22   20   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22   26   28                                                  
CONECT   25    2   23   27                                                  
CONECT   26    3   24   27                                                  
CONECT   27   25   26                                                       
CONECT   28   24                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   21                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0006228
HETATM    1  C1  UNL     1       3.988   1.213   1.846  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.662   1.723   0.848  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.908   0.804  -0.288  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.907   0.144  -0.815  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.548   0.300  -0.325  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.538  -0.386  -0.803  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.803  -1.362  -1.892  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.429  -1.711  -2.445  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.462  -2.361  -1.382  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.469  -1.646  -0.083  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.297  -2.325   0.989  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.168  -0.266  -0.349  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.099   0.458   0.905  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.279  -0.233   1.521  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.845  -1.133   0.353  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.694  -2.100   1.048  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.919  -3.374   0.188  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.056  -1.563   1.383  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.998  -1.199   0.350  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.927  -0.146  -0.642  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.175  -0.349  -1.464  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.065   1.283  -0.217  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.393   1.564   0.459  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.961   1.905   0.543  1.00  0.00           C  
HETATM   25  O2  UNL     1      -5.147   2.015  -1.446  1.00  0.00           O  
HETATM   26  C24 UNL     1       6.318   0.706  -0.838  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.029   1.984  -0.404  1.00  0.00           C  
HETATM   28  O3  UNL     1       8.091   2.176  -1.285  1.00  0.00           O  
HETATM   29  C26 UNL     1       6.101   3.161  -0.432  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.218   3.126   0.822  1.00  0.00           C  
HETATM   31  O4  UNL     1       5.947   3.408   1.955  1.00  0.00           O  
HETATM   32  H1  UNL     1       3.631   0.216   1.875  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.737   1.808   2.744  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.151  -0.532  -1.646  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.310   1.039   0.403  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.372  -0.932  -2.721  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.329  -2.264  -1.550  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.033  -0.820  -2.880  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.582  -2.465  -3.229  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.017  -3.377  -1.237  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.454  -2.436  -1.874  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.914  -1.638   1.605  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.036  -3.000   0.499  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.286  -2.950   1.660  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.475   0.184  -1.153  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.759   0.544   1.604  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.344   1.531   0.645  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.904  -0.996   2.243  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.991   0.443   1.913  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.198  -0.512  -0.426  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.216  -2.450   1.974  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.482  -4.062   0.861  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.414  -3.149  -0.746  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.941  -3.811   0.022  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.944  -0.665   2.080  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.585  -2.297   2.091  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.347  -2.148  -0.235  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.020  -1.008   0.900  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.185  -0.260  -1.410  1.00  0.00           H  
HETATM   60  H29 UNL     1      -6.839  -0.365  -0.750  1.00  0.00           H  
HETATM   61  H30 UNL     1      -7.190   1.648  -0.295  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.608   0.904   1.298  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.288   2.601   0.897  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.029   3.024   0.415  1.00  0.00           H  
HETATM   65  H34 UNL     1      -3.967   1.659   1.624  1.00  0.00           H  
HETATM   66  H35 UNL     1      -2.982   1.627   0.124  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.835   1.500  -1.971  1.00  0.00           H  
HETATM   68  H37 UNL     1       6.324   0.654  -1.939  1.00  0.00           H  
HETATM   69  H38 UNL     1       6.785  -0.193  -0.423  1.00  0.00           H  
HETATM   70  H39 UNL     1       7.365   1.831   0.634  1.00  0.00           H  
HETATM   71  H40 UNL     1       8.851   1.628  -0.924  1.00  0.00           H  
HETATM   72  H41 UNL     1       5.423   3.098  -1.302  1.00  0.00           H  
HETATM   73  H42 UNL     1       6.687   4.104  -0.476  1.00  0.00           H  
HETATM   74  H43 UNL     1       4.422   3.859   0.661  1.00  0.00           H  
HETATM   75  H44 UNL     1       6.396   2.610   2.302  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   30
CONECT    3    4    4   26
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   12
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   12   15
CONECT   11   42   43   44
CONECT   12   13   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50
CONECT   16   17   18   51
CONECT   17   52   53   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   22   59
CONECT   21   60
CONECT   22   23   24   25
CONECT   23   61   62   63
CONECT   24   64   65   66
CONECT   25   67
CONECT   26   27   68   69
CONECT   27   28   29   70
CONECT   28   71
CONECT   29   30   72   73
CONECT   30   31   74
CONECT   31   75
END

HMDB0006228
     RDKit          3D
24-Hydroxycalcitriol
 75 77  0  0  0  0  0  0  0  0999 V2000
    3.9881    1.2130    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.7227    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.8037   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.1441   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.2996   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.3858   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.3623   -1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.7108   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.3609   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -1.6463   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2974   -2.3249    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -0.2658   -0.3488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0987    0.4582    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.2325    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.1329    0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6944   -2.1000    1.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9195   -3.3739    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -1.5625    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982   -1.1988    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.1460   -0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1745   -0.3494   -1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    1.2833   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    1.5640    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    1.9052    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    2.0151   -1.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    0.7057   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    1.9838   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0913    2.1763   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.1607   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    3.1260    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9472    3.4081    1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.2160    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    1.8081    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -0.5324   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    1.0391    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.9324   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -2.2636   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -0.8200   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -2.4654   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -3.3766   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -2.4360   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -1.6376    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -3.0002    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.9503    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    0.1839   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    0.5441    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.5309    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.9960    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.4435    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -0.5118   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.4501    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -4.0621    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -3.1490   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -3.8107    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -0.6649    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -2.2970    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.1481   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0205   -1.0080    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -0.2601   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394   -0.3649   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1896    1.6482   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    0.9045    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    2.6007    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    3.0242    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.6586    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.6267    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    1.5005   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244    0.6537   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -0.1926   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3645    1.8311    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    1.6285   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    3.0983   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    4.1036   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    3.8589    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.6104    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 12  6  1  0
 15 10  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  1
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  6
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1alpha,24R,25(OH)3D3	ChEBI
1alpha,24R,25-Trihydroxycholecalciferol	ChEBI
1alpha,24R,25-Trihydroxyvitamin D3	ChEBI
1a,24R,25(OH)3D3	Generator
1Α,24R,25(OH)3D3	Generator
1a,24R,25-Trihydroxycholecalciferol	Generator
1Α,24R,25-trihydroxycholecalciferol	Generator
1a,24R,25-Trihydroxyvitamin D3	Generator
1Α,24R,25-trihydroxyvitamin D3	Generator
(1-alpha,3-beta,5Z,7E,24R)-10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol	HMDB
(1-alpha,3-beta,5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol	HMDB
(24R)-24-Hydroxycalcitriol	HMDB
1-alpha,24(R),25-Trihydroxyvitamin D3	HMDB
1-alpha,24R,25-Trihydroxyvitamin D3	HMDB
Calcitetrol	HMDB
ro 21-7729	HMDB

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.6359

Monoisotopic Molecular Weight

432.323959896

IUPAC Name

(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

Traditional Name

calcitetrol

CAS Registry Number

56142-94-0

SMILES

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

InChI Identifier

InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1

InChI Key

WFZKUWGUJVKMHC-UKBUZQLGSA-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

hydroxycalciol (CHEBI:47799 )
Vitamin D3 and derivatives (LMST03020686 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0006228)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006228)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0006228)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006228)

Source

Endogenous

Endogenous (HMDB: HMDB0006228)

Animal

Animal (HMDB: HMDB0006228)

Exogenous

Food

Food (HMDB: HMDB0006228)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0006228)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006228)

Molecular messenger

Hormone (HMDB: HMDB0006228)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006228)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	4.39	ALOGPS
logP	3.28	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.89 m³·mol⁻¹	ChemAxon
Polarizability	52.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.861	31661259
DarkChem	[M-H]-	198.776	31661259
DeepCCS	[M-2H]-	245.012	30932474
DeepCCS	[M+Na]+	219.191	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	208.9	32859911
AllCCS	[M+Na-2H]-	211.1	32859911
AllCCS	[M+HCOO]-	213.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.52 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7204 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2930.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	739.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	756.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1295.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	554.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1570.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	461.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	244.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	368.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24-Hydroxycalcitriol	C[C@H](CC[C@@H](O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	4091.5	Standard polar	33892256
24-Hydroxycalcitriol	C[C@H](CC[C@@H](O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	3502.1	Standard non polar	33892256
24-Hydroxycalcitriol	C[C@H](CC[C@@H](O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C	3700.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24-Hydroxycalcitriol,1TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3630.7	Semi standard non polar	33892256
24-Hydroxycalcitriol,1TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3667.5	Semi standard non polar	33892256
24-Hydroxycalcitriol,1TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3552.8	Semi standard non polar	33892256
24-Hydroxycalcitriol,1TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3558.3	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O	3684.6	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3544.5	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3538.8	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3600.9	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TMS,isomer #5	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3593.3	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TMS,isomer #6	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3448.6	Semi standard non polar	33892256
24-Hydroxycalcitriol,3TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O	3594.3	Semi standard non polar	33892256
24-Hydroxycalcitriol,3TMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C	3582.5	Semi standard non polar	33892256
24-Hydroxycalcitriol,3TMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3476.6	Semi standard non polar	33892256
24-Hydroxycalcitriol,3TMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3521.6	Semi standard non polar	33892256
24-Hydroxycalcitriol,4TMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3537.3	Semi standard non polar	33892256
24-Hydroxycalcitriol,1TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3851.5	Semi standard non polar	33892256
24-Hydroxycalcitriol,1TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	3890.1	Semi standard non polar	33892256
24-Hydroxycalcitriol,1TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3749.1	Semi standard non polar	33892256
24-Hydroxycalcitriol,1TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3737.2	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O	4135.4	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3983.6	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3954.7	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	4034.9	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TBDMS,isomer #5	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	4001.4	Semi standard non polar	33892256
24-Hydroxycalcitriol,2TBDMS,isomer #6	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3834.1	Semi standard non polar	33892256
24-Hydroxycalcitriol,3TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O	4272.9	Semi standard non polar	33892256
24-Hydroxycalcitriol,3TBDMS,isomer #2	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C	4235.3	Semi standard non polar	33892256
24-Hydroxycalcitriol,3TBDMS,isomer #3	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	4071.5	Semi standard non polar	33892256
24-Hydroxycalcitriol,3TBDMS,isomer #4	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	4136.2	Semi standard non polar	33892256
24-Hydroxycalcitriol,4TBDMS,isomer #1	C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	4361.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Hydroxycalcitriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8019800000-bd957cd71fdc43e3cf94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Hydroxycalcitriol GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2212039000-ff7c0fc06a74f042ea4e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24-Hydroxycalcitriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 10V, Positive-QTOF	splash10-014j-0119800000-971c62e3a9b445085374	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 20V, Positive-QTOF	splash10-002b-0329200000-87fe5af08f7d613843ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 40V, Positive-QTOF	splash10-01ta-1249100000-e02dd2ffb8dcfe6ac44d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 10V, Negative-QTOF	splash10-001i-0001900000-1a4a0abd4a0f9c808d15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 20V, Negative-QTOF	splash10-03e9-0006900000-f4091fa625ee0575ca96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 40V, Negative-QTOF	splash10-00y0-9005200000-f5bbc4087082427238c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 10V, Negative-QTOF	splash10-001i-0001900000-e16e6b947da6d8aa4af1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 20V, Negative-QTOF	splash10-01x0-4404900000-13694b4cd0190a34af95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 40V, Negative-QTOF	splash10-056s-3409500000-aa6bf641780066a0b0e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 10V, Positive-QTOF	splash10-0002-0229500000-9dce7354a42f6ad2e96c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 20V, Positive-QTOF	splash10-05mt-2269100000-aa636e01f91f796635dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxycalcitriol 40V, Positive-QTOF	splash10-00dr-2950000000-8a96dbb2c0ff0897a2bd	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023848

KNApSAcK ID

Not Available

Chemspider ID

4949843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2290333

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6446280

PDB ID

Not Available

ChEBI ID

47799

Food Biomarker Ontology

Not Available

VMH ID

1A2425THVITD3

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

DeLuca HF: The kidney as an endocrine organ involved in the function of vitamin D. Am J Med. 1975 Jan;58(1):39-47. [PubMed:163578 ]
Akeno N, Saikatsu S, Kawane T, Horiuchi N: Mouse vitamin D-24-hydroxylase: molecular cloning, tissue distribution, and transcriptional regulation by 1alpha,25-dihydroxyvitamin D3. Endocrinology. 1997 Jun;138(6):2233-40. [PubMed:9165006 ]
Erben RG, Bante U, Birner H, Stangassinger M: Prophylactic effects of 1,24,25-trihydroxyvitamin D3 on ovariectomy-induced cancellous bone loss in the rat. Calcif Tissue Int. 1997 May;60(5):434-40. [PubMed:9115161 ]

Enzymes

Enzyme Details

1. 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Has a role in maintaining calcium homeostasis. Catalyzes the NADPH-dependent 24-hydroxylation of calcidiol (25-hydroxyvitamin D(3)) and calcitriol (1-alpha,25-dihydroxyvitamin D(3)). The enzyme can perform up to 6 rounds of hydroxylation of calcitriol leading to calcitroic acid. It also shows 23-hydroxylating activity leading to 1-alpha,25-dihydroxyvitamin D(3)-26,23-lactone as end product.
Gene Name:: CYP24A1
Uniprot ID:: Q07973
Molecular weight:: 58874.695

Reactions

Calcitriol + NADPH + Oxygen → 24-Hydroxycalcitriol + NADP + Water	details
Calcitriol + NADPH + Hydrogen Ion + Oxygen → 24-Hydroxycalcitriol + NADP + Water	details

Showing metabocard for 24-Hydroxycalcitriol (HMDB0006228)

MOL for HMDB0006228 (24-Hydroxycalcitriol)

3D MOL for HMDB0006228 (24-Hydroxycalcitriol)

3D SDF for HMDB0006228 (24-Hydroxycalcitriol)

3D-SDF for HMDB0006228 (24-Hydroxycalcitriol)

PDB for HMDB0006228 (24-Hydroxycalcitriol)

3D PDB for HMDB0006228 (24-Hydroxycalcitriol)

SMILES for HMDB0006228 (24-Hydroxycalcitriol)

INCHI for HMDB0006228 (24-Hydroxycalcitriol)

Structure for HMDB0006228 (24-Hydroxycalcitriol)

3D Structure for HMDB0006228 (24-Hydroxycalcitriol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions