Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:17:21 UTC

Update Date

2021-09-26 22:58:14 UTC

HMDB ID

HMDB0248120

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alclometasone dipropionate

Description

2-[9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 2-[9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alclometasone dipropionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alclometasone dipropionate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004261507352D          

 36 39  0  0  0  0            999 V2000
    5.6144   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -4.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4163   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012   -2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -4.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2582   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9727   -1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2582   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858   -1.5346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5996   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -5.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7519   -5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9449   -5.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -6.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -7.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 15 29  1  0  0  0  0
 13 30  1  0  0  0  0
 10 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0248120
     RDKit          3D
Alclometasone dipropionate
 73 76  0  0  0  0  0  0  0  0999 V2000
   -7.5281    1.7255   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656    0.6117   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    0.3012   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.9224   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -0.6922   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.0187   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.1341   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.1754   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    0.0656    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.1258    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.8843    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.4108    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.2388    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -3.2914    3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    1.3231    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.3686    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.6681    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.2812    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.1163    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.5033    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.1581    2.5369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    1.8322    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    0.6111    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    0.1418    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -1.0425    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -1.5146    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -1.6274   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -1.1303   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.0456   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    1.1124   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.2044   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.9987   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -0.7047   -2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.0754   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.2109   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.7461   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005    1.8220   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9151    1.5012   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    2.6523   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418   -0.3027   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.9640   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.2674    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -1.9315   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -3.9653    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -3.6829    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -3.0442    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -4.3087    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -2.5892    4.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    2.1435    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.3520    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.2811    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.5225    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.2448    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    2.7899    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.2199   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    1.8634   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    2.4114    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    1.9096    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    2.7442    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    0.5929    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -2.5081   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.6161   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    0.8937   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.2349   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    2.0871   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.8293    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -2.0639   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.4687   -3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.5081   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -1.8947   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    1.8097   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.1140   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    0.7315   -2.6352 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35  9  1  0
 35 18  1  0
 31 19  1  0
 29 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  6 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END


  Mrv1533004261507352D          

 36 39  0  0  0  0            999 V2000
    5.6144   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -4.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4163   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012   -2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -4.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2582   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9727   -1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2582   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858   -1.5346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5996   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -5.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7519   -5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9449   -5.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -6.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -7.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 15 29  1  0  0  0  0
 13 30  1  0  0  0  0
 10 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248120

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3

> <INCHI_KEY>
DJHCCTTVDRAMEH-UHFFFAOYSA-N

> <FORMULA>
C28H37ClO7

> <MOLECULAR_WEIGHT>
521.05

> <EXACT_MASS>
520.2227812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.636370144975885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.9671123243333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.641945041909505

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.795353001249754

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8524926219600024

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
135.1652

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alclometasone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248120
     RDKit          3D
Alclometasone dipropionate
 73 76  0  0  0  0  0  0  0  0999 V2000
   -7.5281    1.7255   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656    0.6117   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    0.3012   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.9224   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -0.6922   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.0187   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.1341   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.1754   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    0.0656    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.1258    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.8843    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.4108    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.2388    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -3.2914    3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    1.3231    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.3686    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.6681    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.2812    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.1163    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.5033    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.1581    2.5369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    1.8322    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    0.6111    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    0.1418    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -1.0425    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -1.5146    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -1.6274   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -1.1303   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.0456   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    1.1124   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.2044   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.9987   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -0.7047   -2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.0754   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.2109   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.7461   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005    1.8220   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9151    1.5012   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    2.6523   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418   -0.3027   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.9640   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.2674    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -1.9315   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -3.9653    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -3.6829    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -3.0442    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -4.3087    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -2.5892    4.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    2.1435    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.3520    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.2811    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.5225    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.2448    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    2.7899    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.2199   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    1.8634   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    2.4114    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    1.9096    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    2.7442    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    0.5929    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -2.5081   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.6161   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    0.8937   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.2349   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    2.0871   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.8293    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -2.0639   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.4687   -3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.5081   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -1.8947   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    1.8097   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.1140   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    0.7315   -2.6352 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35  9  1  0
 35 18  1  0
 31 19  1  0
 29 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  6 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      10.480  -7.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.814  -8.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.148  -7.960   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.148  -6.420   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      14.481  -8.730   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.815  -7.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.149  -8.730   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.149 -10.270   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.482  -7.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.577  -6.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.482  -5.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.947  -5.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.947  -7.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.281  -8.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.614  -7.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.614  -5.945   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.281  -5.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.281  -3.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.614  -2.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.948  -3.635   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.282  -2.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.615  -3.635   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.949  -2.865   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.615  -5.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.282  -5.945   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.948  -5.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.948  -6.715   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      19.947  -2.865   0.000  0.00  0.00          Cl+0
HETATM   29  O   UNK     0      23.948  -8.255   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.786  -9.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.037  -6.715   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.109  -9.367   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.203 -10.613   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.697 -10.933   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.830 -12.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.925 -13.266   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   32                                             
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   30                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   16   20   27                                             
CONECT   27   26                                                            
CONECT   28   18                                                            
CONECT   29   15                                                            
CONECT   30   13                                                            
CONECT   31   10                                                            
CONECT   32    9   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0248120
HETATM    1  C1  UNL     1      -7.528   1.725  -1.691  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.666   0.612  -2.238  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.545   0.301  -1.310  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.389   0.922  -0.221  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.630  -0.692  -1.619  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.563  -1.019  -0.779  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.658   0.134  -0.559  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.923   1.175  -1.105  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.419   0.066   0.319  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.522  -1.126   0.905  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.935  -1.884   1.820  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.039  -1.411   2.387  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.408  -3.239   2.161  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.166  -3.291   3.462  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.412   1.323   1.113  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.315   1.369   2.283  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.029   1.668   1.406  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.662   1.281   0.079  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.120   1.116   0.090  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.813   1.503   1.384  1.00  0.00           C  
HETATM   21 CL1  UNL     1       2.949   0.158   2.537  1.00  0.00          CL  
HETATM   22  C16 UNL     1       4.288   1.832   1.045  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.853   0.611   0.347  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.965   0.142   0.804  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.593  -1.043   0.204  1.00  0.00           C  
HETATM   26  O6  UNL     1       7.673  -1.515   0.630  1.00  0.00           O  
HETATM   27  C20 UNL     1       5.877  -1.627  -0.916  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.748  -1.130  -1.364  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.122   0.046  -0.788  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.143   1.112  -1.877  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.664  -0.204  -0.335  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.906  -0.999  -1.301  1.00  0.00           C  
HETATM   33  O7  UNL     1       2.047  -0.705  -2.637  1.00  0.00           O  
HETATM   34  C26 UNL     1       0.460  -1.075  -0.862  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.182   0.211  -0.548  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.654   0.746  -1.932  1.00  0.00           C  
HETATM   37  H1  UNL     1      -8.400   1.822  -2.371  1.00  0.00           H  
HETATM   38  H2  UNL     1      -7.915   1.501  -0.674  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.901   2.652  -1.703  1.00  0.00           H  
HETATM   40  H4  UNL     1      -7.242  -0.303  -2.407  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.280   0.964  -3.223  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.020  -1.267   0.225  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.029  -1.931  -1.080  1.00  0.00           H  
HETATM   44  H8  UNL     1      -0.551  -3.965   2.269  1.00  0.00           H  
HETATM   45  H9  UNL     1      -2.058  -3.683   1.381  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.248  -3.044   3.344  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.068  -4.309   3.901  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.714  -2.589   4.217  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.730   2.143   0.428  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.784   1.352   3.271  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.960   2.281   2.340  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.054   0.522   2.221  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.473   1.245   2.282  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.094   2.790   1.577  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.430   2.220  -0.534  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.564   1.863  -0.648  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.381   2.411   1.838  1.00  0.00           H  
HETATM   58  H22 UNL     1       4.803   1.910   2.012  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.400   2.744   0.481  1.00  0.00           H  
HETATM   60  H24 UNL     1       6.504   0.593   1.658  1.00  0.00           H  
HETATM   61  H25 UNL     1       6.295  -2.508  -1.396  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.242  -1.616  -2.214  1.00  0.00           H  
HETATM   63  H27 UNL     1       4.997   0.894  -2.583  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.227   1.235  -2.431  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.414   2.087  -1.431  1.00  0.00           H  
HETATM   66  H30 UNL     1       2.799  -0.829   0.599  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.294  -2.064  -1.219  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.758  -1.469  -3.191  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.075  -1.508  -1.782  1.00  0.00           H  
HETATM   70  H34 UNL     1       0.395  -1.895  -0.146  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.878   1.810  -1.780  1.00  0.00           H  
HETATM   72  H36 UNL     1      -1.412   0.114  -2.375  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.212   0.732  -2.635  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   42   43
CONECT    7    8    8    9
CONECT    9   10   15   35
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   44   45
CONECT   14   46   47   48
CONECT   15   16   17   49
CONECT   16   50   51   52
CONECT   17   18   53   54
CONECT   18   19   35   55
CONECT   19   20   31   56
CONECT   20   21   22   57
CONECT   22   23   58   59
CONECT   23   24   24   29
CONECT   24   25   60
CONECT   25   26   26   27
CONECT   27   28   28   61
CONECT   28   29   62
CONECT   29   30   31
CONECT   30   63   64   65
CONECT   31   32   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   69   70
CONECT   35   36
CONECT   36   71   72   73
END

HMDB0248120
     RDKit          3D
Alclometasone dipropionate
 73 76  0  0  0  0  0  0  0  0999 V2000
   -7.5281    1.7255   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656    0.6117   -2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    0.3012   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.9224   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -0.6922   -1.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.0187   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.1341   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.1754   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    0.0656    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.1258    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.8843    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.4108    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.2388    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -3.2914    3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    1.3231    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.3686    2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.6681    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.2812    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.1163    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.5033    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.1581    2.5369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    1.8322    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    0.6111    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    0.1418    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -1.0425    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -1.5146    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -1.6274   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -1.1303   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.0456   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    1.1124   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.2044   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.9987   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -0.7047   -2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.0754   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.2109   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.7461   -1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005    1.8220   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9151    1.5012   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    2.6523   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418   -0.3027   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.9640   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.2674    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -1.9315   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -3.9653    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -3.6829    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -3.0442    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -4.3087    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -2.5892    4.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    2.1435    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.3520    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.2811    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    0.5225    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.2448    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    2.7899    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.2199   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    1.8634   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    2.4114    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    1.9096    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    2.7442    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    0.5929    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -2.5081   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.6161   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    0.8937   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.2349   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    2.0871   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.8293    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -2.0639   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.4687   -3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.5081   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -1.8947   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    1.8097   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.1140   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    0.7315   -2.6352 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35  9  1  0
 35 18  1  0
 31 19  1  0
 29 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  6 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[9-Chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoic acid	Generator
2-[9-Chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoic acid	Generator

Chemical Formula

C₂₈H₃₇ClO₇

Average Molecular Weight

521.05

Monoisotopic Molecular Weight

520.2227812

IUPAC Name

2-[9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

Traditional Name

alclometasone

CAS Registry Number

Not Available

SMILES

CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C

InChI Identifier

InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3

InChI Key

DJHCCTTVDRAMEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
11-hydroxysteroid
Oxosteroid
7-halo-steroid
Halo-steroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Organooxygen compound
Organochloride
Organohalogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	3.28	ALOGPS
logP	3.97	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.17 m³·mol⁻¹	ChemAxon
Polarizability	54.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M-2H]-	242.127	30932474
DeepCCS	[M+Na]+	217.536	30932474
AllCCS	[M+H]+	219.4	32859911
AllCCS	[M+H-H2O]+	217.9	32859911
AllCCS	[M+NH4]+	220.7	32859911
AllCCS	[M+Na]+	221.1	32859911
AllCCS	[M-H]-	216.8	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	221.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alclometasone dipropionate	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C	4996.3	Standard polar	33892256
Alclometasone dipropionate	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C	3268.6	Standard non polar	33892256
Alclometasone dipropionate	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C	3629.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alclometasone dipropionate,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3723.3	Semi standard non polar	33892256
Alclometasone dipropionate,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3597.4	Standard non polar	33892256
Alclometasone dipropionate,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	4322.2	Standard polar	33892256
Alclometasone dipropionate,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4229.6	Semi standard non polar	33892256
Alclometasone dipropionate,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4015.3	Standard non polar	33892256
Alclometasone dipropionate,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4470.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alclometasone dipropionate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alclometasone dipropionate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alclometasone dipropionate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alclometasone dipropionate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Alclometasone dipropionate 10V, Positive-QTOF	splash10-00dj-0007970000-9374ebadb3c3e7681d1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone dipropionate 20V, Positive-QTOF	splash10-00fv-0009320000-bb9d3fec90820bf8a616	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone dipropionate 40V, Positive-QTOF	splash10-052f-7019300000-502c438c9027a79da35b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone dipropionate 10V, Negative-QTOF	splash10-00xr-9100130000-16c7368deaf7bcd666f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone dipropionate 20V, Negative-QTOF	splash10-00di-9002000000-ab36decb6a1ce22ea74c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone dipropionate 40V, Negative-QTOF	splash10-00di-9000000000-6974a3a52ff12191be84	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2085

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Alclometasone dipropionate (HMDB0248120)

MOL for HMDB0248120 (Alclometasone dipropionate)

3D MOL for HMDB0248120 (Alclometasone dipropionate)

3D SDF for HMDB0248120 (Alclometasone dipropionate)

3D-SDF for HMDB0248120 (Alclometasone dipropionate)

PDB for HMDB0248120 (Alclometasone dipropionate)

3D PDB for HMDB0248120 (Alclometasone dipropionate)

SMILES for HMDB0248120 (Alclometasone dipropionate)

INCHI for HMDB0248120 (Alclometasone dipropionate)

Structure for HMDB0248120 (Alclometasone dipropionate)

3D Structure for HMDB0248120 (Alclometasone dipropionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra