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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

enzymes (4) Show 4 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:50 UTC

HMDB ID

HMDB0015046

Secondary Accession Numbers

HMDB15046

Metabolite Identification

Common Name

Paricalcitol

Description

Paricalcitol is only found in individuals that have used or taken this drug. It is a synthetic vitamin D analog. Paricalcitol has been used to reduce parathyroid hormone levels. Paricalcitol is indicated for the prevention and treatment of secondary hyperparathyroidism associated with chronic renal failure.Paricalcitol is biologically active vitamin D analog of calcitriol with modifications to the side chain (D2) and the A (19-nor) ring. Preclinical andin vitro studies have demonstrated that paricalcitol's biological actions are mediated through binding of the VDR, which results in the selective activation of vitamin D responsive pathways. Vitamin D and paricalcitol have been shown to reduce parathyroid hormone levels by inhibiting PTH synthesis and secretion.

Structure

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

910
  Mrv0541 02231215062D          

 33 35  0  0  1  0            999 V2000
    7.9284    4.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.9739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 26  2  1  1  0  0  0
 27  3  1  6  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 31  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  6  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 33  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0015046
     RDKit          3D
Paricalcitol
 74 76  0  0  0  0  0  0  0  0999 V2000
    6.4292    0.0482    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    0.3995    0.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0144   -0.4016   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.0665   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.8190   -0.9412 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1023   -2.2345   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.5450   -0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2014    0.9384   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.9755    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.3399    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9855   -0.8263    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.1651    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.6511    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -0.0329   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    1.3077   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    2.1948   -0.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4352    3.3486   -0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604    1.5872   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    0.2104    0.5486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3067    0.2310    1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482   -0.6488   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.1690    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -3.0830    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -2.6108    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.2584   -0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2223   -1.2245   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    1.8853    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    2.4456   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    2.5276    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    2.2570    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    0.6056    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3075    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.0554    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.1498   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -1.4822   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.1463   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -0.4398   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -2.2396   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -2.7320   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.7805   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.7465    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.3676   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    1.4682    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987    1.8268    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    1.2051   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.3949    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.8318   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -1.6403    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370    1.8020   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    1.2932   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    2.5138    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    3.0914   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1917    1.5128   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2545    2.2337    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6761   -0.1992    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378    1.1417    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735   -0.6575   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293   -1.7084    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -2.1169    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -2.5559    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -3.0484   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -4.1281    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -3.3943    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.5141    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -2.2507   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.0935   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.4318   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920    3.0457   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    3.1704   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    1.6815   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    3.5664    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    1.8901    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925    2.6260    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    2.4028    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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
 19 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  6
  2 27  1  0
 27 28  1  0
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 27 30  1  0
 25  7  1  0
 25 10  1  0
 21 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
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 12 47  1  0
 13 48  1  0
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 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END

910
  Mrv0541 02231215062D          

 33 35  0  0  1  0            999 V2000
    7.9284    4.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8879    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 26  2  1  1  0  0  0
 27  3  1  6  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 31  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  6  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 33  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015046

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

> <INCHI_KEY>
BPKAHTKRCLCHEA-UBFJEZKGSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.105107330065294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.258511421

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.514647010033443

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81164256580498

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0302987747658645

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
127.9486

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paricalcitol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015046
     RDKit          3D
Paricalcitol
 74 76  0  0  0  0  0  0  0  0999 V2000
    6.4292    0.0482    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    0.3995    0.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0144   -0.4016   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.0665   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.8190   -0.9412 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1023   -2.2345   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.5450   -0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2014    0.9384   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.9755    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.3399    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9855   -0.8263    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.1651    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.6511    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -0.0329   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    1.3077   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    2.1948   -0.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4352    3.3486   -0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604    1.5872   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    0.2104    0.5486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3067    0.2310    1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482   -0.6488   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.1690    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -3.0830    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -2.6108    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.2584   -0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2223   -1.2245   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    1.8853    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    2.4456   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    2.5276    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    2.2570    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    0.6056    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3075    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.0554    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.1498   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -1.4822   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.1463   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -0.4398   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -2.2396   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -2.7320   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.7805   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.7465    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.3676   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    1.4682    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987    1.8268    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    1.2051   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.3949    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.8318   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -1.6403    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370    1.8020   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    1.2932   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    2.5138    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    3.0914   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1917    1.5128   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2545    2.2337    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6761   -0.1992    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378    1.1417    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735   -0.6575   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293   -1.7084    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -2.1169    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -2.5559    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -3.0484   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -4.1281    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -3.3943    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.5141    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -2.2507   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.0935   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.4318   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920    3.0457   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    3.1704   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    1.6815   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    3.5664    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    1.8901    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925    2.6260    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    2.4028    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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
 19 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  2 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25  7  1  0
 25 10  1  0
 21 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  1
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  1
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  1
 20 56  1  0
 21 57  1  0
 21 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
 26 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 910                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      14.800   8.479   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.415  -7.721   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080  -7.721   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.415   1.519   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.872   1.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415  -0.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.771   0.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.872  -0.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   2.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.350   3.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -0.791   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   3.059   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748   1.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.748  -0.021   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.322   4.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.857   3.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -2.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.336   5.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.748  -3.101   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.843   5.551   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.748  -4.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.321   7.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.081  -5.411   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -5.411   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.871   4.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.081  -6.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414  -6.951   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.748  -7.721   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.857   7.494   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.785   6.537   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      11.089   2.180   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.545  -1.246   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.534   0.193   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4    5    6    9   12                                             
CONECT    5    4    7   10   31                                             
CONECT    6    4    8   11   32                                             
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   33                                                  
CONECT   15   10                                                            
CONECT   16   10   18                                                       
CONECT   17   11   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22   25                                                  
CONECT   21   19   23   24                                                  
CONECT   22    1   20   29   30                                             
CONECT   23   21   26                                                       
CONECT   24   21   27                                                       
CONECT   25   20                                                            
CONECT   26    2   23   28                                                  
CONECT   27    3   24   28                                                  
CONECT   28   26   27                                                       
CONECT   29   22                                                            
CONECT   30   22                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33   14                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0015046
HETATM    1  C1  UNL     1       6.429   0.048   1.687  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.186   0.400   0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.014  -0.402  -0.188  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.850   0.067  -0.544  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.691  -0.819  -0.941  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.102  -2.235  -1.094  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.587  -0.545  -0.004  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.201   0.938  -0.113  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.323   0.976   0.074  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.593  -0.340   0.644  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.985  -0.826   0.626  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.992  -0.165   0.152  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.349  -0.651   0.139  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.406  -0.033  -0.322  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.300   1.308  -0.909  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.309   2.195  -0.204  1.00  0.00           C  
HETATM   17  O1  UNL     1      -6.435   3.349  -0.993  1.00  0.00           O  
HETATM   18  C17 UNL     1      -7.660   1.587  -0.070  1.00  0.00           C  
HETATM   19  C18 UNL     1      -7.643   0.210   0.549  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.307   0.231   1.887  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.748  -0.649  -0.278  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.120  -2.169   1.212  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.247  -3.083   0.369  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.197  -2.611   0.445  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.316  -1.258  -0.195  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.222  -1.224  -1.597  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.966   1.885   0.179  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.713   2.446  -1.179  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.236   2.528   0.725  1.00  0.00           C  
HETATM   30  O3  UNL     1       4.952   2.257   1.095  1.00  0.00           O  
HETATM   31  H1  UNL     1       7.276   0.606   2.098  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.530   0.308   2.284  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.553  -1.055   1.773  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.098   0.150  -0.335  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.145  -1.482  -0.180  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.721   1.146  -0.550  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.397  -0.440  -1.963  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.046  -2.240  -1.717  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.358  -2.732  -0.157  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.366  -2.781  -1.713  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.949  -0.747   1.036  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.503   1.368  -1.068  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.628   1.468   0.767  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.599   1.827   0.762  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.756   1.205  -0.892  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.223  -0.395   1.683  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.724   0.832  -0.255  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.536  -1.640   0.551  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.337   1.802  -0.825  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.591   1.293  -1.987  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.904   2.514   0.769  1.00  0.00           H  
HETATM   52  H22 UNL     1      -7.054   3.091  -1.749  1.00  0.00           H  
HETATM   53  H23 UNL     1      -8.192   1.513  -1.026  1.00  0.00           H  
HETATM   54  H24 UNL     1      -8.255   2.234   0.608  1.00  0.00           H  
HETATM   55  H25 UNL     1      -8.676  -0.199   0.467  1.00  0.00           H  
HETATM   56  H26 UNL     1      -7.138   1.142   2.238  1.00  0.00           H  
HETATM   57  H27 UNL     1      -7.173  -0.658  -1.320  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.729  -1.708   0.034  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.593  -2.117   2.215  1.00  0.00           H  
HETATM   60  H30 UNL     1      -3.103  -2.556   1.380  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.637  -3.048  -0.659  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.291  -4.128   0.704  1.00  0.00           H  
HETATM   63  H33 UNL     1       0.807  -3.394   0.000  1.00  0.00           H  
HETATM   64  H34 UNL     1       0.455  -2.514   1.511  1.00  0.00           H  
HETATM   65  H35 UNL     1      -0.041  -2.251  -2.032  1.00  0.00           H  
HETATM   66  H36 UNL     1      -1.327  -1.094  -1.638  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.218  -0.432  -2.217  1.00  0.00           H  
HETATM   68  H38 UNL     1       6.592   3.046  -1.530  1.00  0.00           H  
HETATM   69  H39 UNL     1       4.871   3.170  -1.111  1.00  0.00           H  
HETATM   70  H40 UNL     1       5.568   1.681  -1.972  1.00  0.00           H  
HETATM   71  H41 UNL     1       7.354   3.566   0.336  1.00  0.00           H  
HETATM   72  H42 UNL     1       8.121   1.890   0.497  1.00  0.00           H  
HETATM   73  H43 UNL     1       7.193   2.626   1.830  1.00  0.00           H  
HETATM   74  H44 UNL     1       5.330   2.403   1.996  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   27   34
CONECT    3    4    4   35
CONECT    4    5   36
CONECT    5    6    7   37
CONECT    6   38   39   40
CONECT    7    8   25   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   25   46
CONECT   11   12   12   22
CONECT   12   13   47
CONECT   13   14   14   48
CONECT   14   15   21
CONECT   15   16   49   50
CONECT   16   17   18   51
CONECT   17   52
CONECT   18   19   53   54
CONECT   19   20   21   55
CONECT   20   56
CONECT   21   57   58
CONECT   22   23   59   60
CONECT   23   24   61   62
CONECT   24   25   63   64
CONECT   25   26
CONECT   26   65   66   67
CONECT   27   28   29   30
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   74
END

HMDB0015046
     RDKit          3D
Paricalcitol
 74 76  0  0  0  0  0  0  0  0999 V2000
    6.4292    0.0482    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    0.3995    0.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0144   -0.4016   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.0665   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -0.8190   -0.9412 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1023   -2.2345   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.5450   -0.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2014    0.9384   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.9755    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.3399    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9855   -0.8263    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.1651    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.6511    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -0.0329   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    1.3077   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    2.1948   -0.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4352    3.3486   -0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6604    1.5872   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    0.2104    0.5486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3067    0.2310    1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482   -0.6488   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.1690    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -3.0830    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -2.6108    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.2584   -0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2223   -1.2245   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658    1.8853    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    2.4456   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    2.5276    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    2.2570    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    0.6056    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3075    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -1.0554    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.1498   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -1.4822   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.1463   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -0.4398   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -2.2396   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -2.7320   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.7805   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.7465    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.3676   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    1.4682    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987    1.8268    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    1.2051   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.3949    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.8318   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -1.6403    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370    1.8020   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    1.2932   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    2.5138    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    3.0914   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1917    1.5128   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2545    2.2337    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6761   -0.1992    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378    1.1417    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735   -0.6575   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7293   -1.7084    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -2.1169    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -2.5559    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -3.0484   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -4.1281    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -3.3943    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.5141    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -2.2507   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.0935   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.4318   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920    3.0457   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    3.1704   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    1.6815   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    3.5664    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    1.8901    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925    2.6260    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    2.4028    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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
 19 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  2 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25  7  1  0
 25 10  1  0
 21 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  1
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  1
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  1
 20 56  1  0
 21 57  1  0
 21 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
 26 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
19-Nor-1alpha,25-dihydroxyvitamin D2	ChEBI
Zemplar	ChEBI
19-Nor-1a,25-dihydroxyvitamin D2	Generator
19-Nor-1α,25-dihydroxyvitamin D2	Generator
Paricalcitol-D6	HMDB
19-Nor-1,25-(OH)2D2	HMDB
Abbott brand OF paricalcitol	HMDB

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.6365

Monoisotopic Molecular Weight

416.329045274

IUPAC Name

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

Traditional Name

paricalcitol

CAS Registry Number

131918-61-1

SMILES

[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C

InChI Identifier

InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

InChI Key

BPKAHTKRCLCHEA-UBFJEZKGSA-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

seco-cholestane (CHEBI:7931 )
hydroxy seco-steroid (CHEBI:7931 )
Vitamin D2 and derivatives (C08127 )
C27 bile acids, alcohols, and derivatives (LMST04030163 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0068 g/L	Not Available
LogP	4.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0068 g/L	ALOGPS
logP	5.27	ALOGPS
logP	4.26	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.95 m³·mol⁻¹	ChemAxon
Polarizability	51.11 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.751	31661259
DarkChem	[M-H]-	195.675	31661259
DeepCCS	[M+H]+	215.107	30932474
DeepCCS	[M-H]-	213.211	30932474
DeepCCS	[M-2H]-	246.887	30932474
DeepCCS	[M+Na]+	220.81	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.1	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	209.2	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Paricalcitol	[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C	4083.4	Standard polar	33892256
Paricalcitol	[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C	3519.3	Standard non polar	33892256
Paricalcitol	[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C	3499.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Paricalcitol,1TMS,isomer #1	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O[Si](C)(C)C)C3)CCC[C@@]21C)C(C)(C)O	3445.9	Semi standard non polar	33892256
Paricalcitol,1TMS,isomer #2	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O[Si](C)(C)C	3486.0	Semi standard non polar	33892256
Paricalcitol,2TMS,isomer #1	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)C3)CCC[C@@]21C)C(C)(C)O	3388.2	Semi standard non polar	33892256
Paricalcitol,2TMS,isomer #2	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O[Si](C)(C)C)C3)CCC[C@@]21C)C(C)(C)O[Si](C)(C)C	3458.1	Semi standard non polar	33892256
Paricalcitol,3TMS,isomer #1	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)C3)CCC[C@@]21C)C(C)(C)O[Si](C)(C)C	3410.0	Semi standard non polar	33892256
Paricalcitol,1TBDMS,isomer #1	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C)C(C)(C)O	3669.9	Semi standard non polar	33892256
Paricalcitol,1TBDMS,isomer #2	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O[Si](C)(C)C(C)(C)C	3728.0	Semi standard non polar	33892256
Paricalcitol,2TBDMS,isomer #1	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C)C(C)(C)O	3815.2	Semi standard non polar	33892256
Paricalcitol,2TBDMS,isomer #2	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C)C(C)(C)O[Si](C)(C)C(C)(C)C	3904.6	Semi standard non polar	33892256
Paricalcitol,3TBDMS,isomer #1	C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C)C(C)(C)O[Si](C)(C)C(C)(C)C	4062.6	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 - Paricalcitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4029200000-0e69ac54ae775b70b07f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paricalcitol GC-MS (3 TMS) - 70eV, Positive	splash10-0159-1600329000-8c4425fcfb09a3a8bc15	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paricalcitol 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 - Paricalcitol 10V, Positive-QTOF	splash10-00l2-0119200000-4cbc3d3f58c0e0397be4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 20V, Positive-QTOF	splash10-055e-0349000000-a309ddc9a87435e13c61	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 40V, Positive-QTOF	splash10-056r-3594000000-41ea81c5e5ebb9f76445	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 10V, Negative-QTOF	splash10-014i-0004900000-266949ec80702b2d054f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 20V, Negative-QTOF	splash10-014j-1009500000-bd2d96a201a200fbe62e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 40V, Negative-QTOF	splash10-05n1-8109000000-27fa7680d7b0ac0c65f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 10V, Positive-QTOF	splash10-0aba-1397100000-3a5eca81bbca5912cfba	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 20V, Positive-QTOF	splash10-0ab9-1293000000-2a86d8a15c43da0836bc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 40V, Positive-QTOF	splash10-053r-6940000000-549359487e3e0fb6c62a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 10V, Negative-QTOF	splash10-014i-0000900000-67ea14fb7a26b9b2d929	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 20V, Negative-QTOF	splash10-014i-0003900000-0988c8886cb5d91453ff	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paricalcitol 40V, Negative-QTOF	splash10-00ko-3957600000-a8f253c962035e908892	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00910	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00910	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00910

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4444552

KEGG Compound ID

C08127

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Paricalcitol

METLIN ID

Not Available

PubChem Compound

5281104

PDB ID

Not Available

ChEBI ID

7931

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

2. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Enzyme Details

3. Vitamin D3 receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Nuclear hormone receptor. Transcription factor that mediates the action of vitamin D3 by controlling the expression of hormone sensitive genes. Regulates transcription of hormone sensitive genes via its association with the WINAC complex, a chromatin-remodeling complex. Recruited to promoters via its interaction with the WINAC complex subunit BAZ1B/WSTF, which mediates the interaction with acetylated histones, an essential step for VDR-promoter association. Plays a central role in calcium homeostasis
Gene Name:: VDR
Uniprot ID:: P11473
Molecular weight:: 48288.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Andress DL: Vitamin D treatment in chronic kidney disease. Semin Dial. 2005 Jul-Aug;18(4):315-21. [PubMed:16076355 ]
Brancaccio D, Cozzolino M, Pasho S, Fallabrino G, Olivi L, Gallieni M: New acquisitions in therapy of secondary hyperparathyroidism in chronic kidney disease and peritoneal dialysis patients: role of vitamin D receptor activators. Contrib Nephrol. 2009;163:219-26. doi: 10.1159/000223802. Epub 2009 Jun 3. [PubMed:19494617 ]
Wu-Wong JR, Nakane M, Gagne GD, Brooks KA, Noonan WT: Comparison of the pharmacological effects of paricalcitol and doxercalciferol on the factors involved in mineral homeostasis. Int J Endocrinol. 2010;2010:621687. doi: 10.1155/2010/621687. Epub 2010 Mar 2. [PubMed:20204178 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

4. 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

References

Robinson DM, Scott LJ: Paricalcitol: a review of its use in the management of secondary hyperparathyroidism. Drugs. 2005;65(4):559-76. [PubMed:15733015 ]

Showing metabocard for Paricalcitol (HMDB0015046)

MOL for HMDB0015046 (Paricalcitol)

3D MOL for HMDB0015046 (Paricalcitol)

3D SDF for HMDB0015046 (Paricalcitol)

3D-SDF for HMDB0015046 (Paricalcitol)

PDB for HMDB0015046 (Paricalcitol)

3D PDB for HMDB0015046 (Paricalcitol)

SMILES for HMDB0015046 (Paricalcitol)

INCHI for HMDB0015046 (Paricalcitol)

Structure for HMDB0015046 (Paricalcitol)

3D Structure for HMDB0015046 (Paricalcitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References