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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-06 15:50:48 UTC

Update Date

2021-09-14 15:40:18 UTC

HMDB ID

HMDB0006763

Secondary Accession Numbers

HMDB06763

Metabolite Identification

Common Name

20a,22b-Dihydroxycholesterol

Description

20alpha,22beta-Dihydroxycholesterol is an intermediate in C21-Steroid hormone metabolism. 20alpha,22beta-Dihydroxycholesterol is the 8th to last step in the synthesis of 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al and is converted from 20alpha-Hydroxycholesterol via the enzyme cytochrome P450 (EC 1.14.15.6). It is then converted to Pregnenolone via the enzyme cytochrome P450 (EC 1.14.15.6).

Structure

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


  Mrv0541 02231220512D          

 34 37  0  0  1  0            999 V2000
   15.3001   -5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0146   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0146   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4436   -5.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8725   -5.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8725   -4.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1580   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -4.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9112   -3.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3611   -3.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7154   -3.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2655   -4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0697   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9694   -2.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1652   -2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6198   -4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4239   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -7.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4465   -6.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -6.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4692   -4.2863    0.0000 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
 18 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 28  1  1  0  0  0
 12 29  1  1  0  0  0
  2 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
  9 33  1  1  0  0  0
 17 34  1  6  0  0  0
M  END

HMDB0006763
     RDKit          3D
20a,22b-Dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.7384   -1.0515   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.3068   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -0.6637    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.7411    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -0.5560    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.8601   -0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8271    1.3659   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.1124   -0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5171    0.5444   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    2.4929   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.4854    0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5036    0.9852    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    0.4320    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.1110    1.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0174    0.1153    1.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6720   -0.3275    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.0396    2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   -0.0690    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403    0.2993    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -0.9046    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0972   -0.4392   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028   -1.8617   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268   -1.8866   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -0.5534   -0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5033    0.3551   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.6714   -0.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9570   -0.1491   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.0003   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.7107   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4504    2.0975    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -2.1224   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -0.5666   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -1.0206   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    0.7595   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    0.1816    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -1.5892    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -0.8376   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -1.8491    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -0.2850    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -1.0379    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -1.2120   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.4297    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    2.1558   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.2667   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.4434   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.5586   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    2.8019   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -0.6075    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.6519    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.0912    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.4261    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    1.1601    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -1.1935    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.1660    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    0.2486    3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.4209    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    0.4111    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2811    1.1851    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944    0.6580    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316   -1.4466    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676    0.5305   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809   -1.6952   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -2.9138   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -2.1981   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -2.6095    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -0.0453   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    0.2113   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    1.4053   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -1.7472   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.8924   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.8329   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.0455   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.4423   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    2.3068    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    2.2340   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    2.9130   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  6
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END


  Mrv0541 02231220512D          

 34 37  0  0  1  0            999 V2000
   15.3001   -5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0146   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0146   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4436   -5.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8725   -5.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8725   -4.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1580   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -4.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9112   -3.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3611   -3.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7154   -3.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2655   -4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0697   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9694   -2.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1652   -2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6198   -4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4239   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -7.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4465   -6.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -6.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4692   -4.2863    0.0000 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
 18 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 28  1  1  0  0  0
 12 29  1  1  0  0  0
  2 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
  9 33  1  1  0  0  0
 17 34  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006763

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19?,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1

> <INCHI_KEY>
ISBSSBGEYIBVTO-IVMOZYHGSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.503074676857274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(1S,2R,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-methylheptane-2,3-diol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.722778198666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.010299638705806

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605227516123659

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926297

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.66009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(1S,2R,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-methylheptane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006763
     RDKit          3D
20a,22b-Dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.7384   -1.0515   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.3068   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -0.6637    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.7411    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -0.5560    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.8601   -0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8271    1.3659   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.1124   -0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5171    0.5444   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    2.4929   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.4854    0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5036    0.9852    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    0.4320    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.1110    1.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0174    0.1153    1.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6720   -0.3275    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.0396    2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   -0.0690    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403    0.2993    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -0.9046    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0972   -0.4392   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028   -1.8617   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268   -1.8866   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -0.5534   -0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5033    0.3551   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.6714   -0.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9570   -0.1491   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.0003   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.7107   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4504    2.0975    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -2.1224   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -0.5666   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -1.0206   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    0.7595   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    0.1816    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -1.5892    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -0.8376   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -1.8491    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -0.2850    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -1.0379    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -1.2120   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.4297    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    2.1558   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.2667   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.4434   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.5586   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    2.8019   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -0.6075    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.6519    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.0912    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.4261    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    1.1601    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -1.1935    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.1660    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    0.2486    3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.4209    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    0.4111    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2811    1.1851    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944    0.6580    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316   -1.4466    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676    0.5305   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809   -1.6952   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -2.9138   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -2.1981   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -2.6095    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -0.0453   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    0.2113   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    1.4053   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -1.7472   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.8924   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.8329   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.0455   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.4423   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    2.3068    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    2.2340   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    2.9130   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  6
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      28.560 -11.027   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.560 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.894 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.228 -12.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.228 -11.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.894 -10.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.561 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.895 -12.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.895 -11.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.561 -10.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.229 -10.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.229  -8.717   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.895  -7.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.561  -8.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.693 -10.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.599  -9.487   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.693  -8.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.168  -6.782   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.141  -5.641   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      38.669  -6.463   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.696  -7.603   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.197  -7.284   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      39.143  -5.003   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.642  -5.322   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.224  -8.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.725  -8.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.749  -9.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.228  -9.493   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.389  -7.191   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      27.231 -13.334   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      32.567 -11.575   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      35.389 -11.783   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      33.895  -9.493   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      38.209  -8.001   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   33                                             
CONECT   10    9    5   14   31                                             
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   17   29                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18   34                                             
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   25                                                       
CONECT   23   20                                                            
CONECT   24   18                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    5                                                            
CONECT   29   12                                                            
CONECT   30    2                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33    9                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0006763
HETATM    1  C1  UNL     1       6.738  -1.051  -1.399  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.689  -0.307  -0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.003  -0.664   0.669  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.537  -0.741   0.763  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.189  -0.556   0.146  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.902   0.860  -0.152  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.827   1.366  -1.048  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.489   1.112  -0.708  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.517   0.544  -2.108  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.401   2.493  -0.840  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.488   0.485   0.140  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.504   0.985   1.589  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.209   0.432   2.152  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.544  -0.111   1.009  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.017   0.115   1.013  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.672  -0.328   2.312  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.105   0.040   2.174  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.712  -0.069   1.030  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.140   0.299   0.904  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.886  -0.905   0.429  1.00  0.00           C  
HETATM   21  O3  UNL     1      -8.097  -0.439  -0.139  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.203  -1.862  -0.439  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.727  -1.887  -0.504  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.063  -0.553  -0.191  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.503   0.355  -1.362  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.580  -0.671  -0.149  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.957  -0.149  -1.422  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.475   0.000  -1.381  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.034   0.711  -0.167  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.450   2.097   0.024  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.000  -2.122  -1.247  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.540  -0.567  -2.005  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.807  -1.021  -1.956  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.772   0.760  -0.269  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.295   0.182   1.301  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.795  -1.589   1.216  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.784  -0.838  -0.093  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.660  -1.849   0.940  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.575  -0.285   1.786  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.425  -1.038   0.811  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.175  -1.212  -0.767  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.006   1.430   0.810  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.467   2.156  -1.541  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.010   1.267  -2.817  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.068  -0.443  -2.212  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.585   0.559  -2.491  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.249   2.802  -1.752  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.622  -0.608   0.186  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.380   0.652   2.148  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.399   2.091   1.597  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.469  -0.426   2.839  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.329   1.160   2.784  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.367  -1.194   0.819  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.338   1.166   0.866  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.210   0.249   3.121  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.559  -1.421   2.471  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.674   0.411   3.046  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.281   1.185   0.227  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.494   0.658   1.892  1.00  0.00           H  
HETATM   60  H30 UNL     1      -7.232  -1.447   1.361  1.00  0.00           H  
HETATM   61  H31 UNL     1      -8.168   0.531  -0.121  1.00  0.00           H  
HETATM   62  H32 UNL     1      -6.581  -1.695  -1.494  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.551  -2.914  -0.211  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.351  -2.198  -1.501  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.292  -2.609   0.220  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.116  -0.045  -2.311  1.00  0.00           H  
HETATM   67  H37 UNL     1      -5.622   0.211  -1.431  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.309   1.405  -1.164  1.00  0.00           H  
HETATM   69  H39 UNL     1      -2.328  -1.747  -0.015  1.00  0.00           H  
HETATM   70  H40 UNL     1      -2.185  -0.892  -2.241  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.411   0.833  -1.640  1.00  0.00           H  
HETATM   72  H42 UNL     1      -0.053  -1.045  -1.331  1.00  0.00           H  
HETATM   73  H43 UNL     1      -0.152   0.442  -2.319  1.00  0.00           H  
HETATM   74  H44 UNL     1      -0.673   2.307   1.113  1.00  0.00           H  
HETATM   75  H45 UNL     1      -1.395   2.234  -0.582  1.00  0.00           H  
HETATM   76  H46 UNL     1       0.195   2.913  -0.293  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43
CONECT    8    9   10   11
CONECT    9   44   45   46
CONECT   10   47
CONECT   11   12   29   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   29   53
CONECT   15   16   26   54
CONECT   16   17   55   56
CONECT   17   18   18   57
CONECT   18   19   24
CONECT   19   20   58   59
CONECT   20   21   22   60
CONECT   21   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   26
CONECT   25   66   67   68
CONECT   26   27   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
END

HMDB0006763
     RDKit          3D
20a,22b-Dihydroxycholesterol
 76 79  0  0  0  0  0  0  0  0999 V2000
    6.7384   -1.0515   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.3068   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -0.6637    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.7411    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -0.5560    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.8601   -0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8271    1.3659   -1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.1124   -0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5171    0.5444   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    2.4929   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.4854    0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5036    0.9852    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    0.4320    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.1110    1.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0174    0.1153    1.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6720   -0.3275    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.0396    2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   -0.0690    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403    0.2993    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -0.9046    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0972   -0.4392   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028   -1.8617   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268   -1.8866   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -0.5534   -0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5033    0.3551   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.6714   -0.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9570   -0.1491   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.0003   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.7107   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4504    2.0975    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -2.1224   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -0.5666   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -1.0206   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    0.7595   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    0.1816    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -1.5892    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -0.8376   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -1.8491    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -0.2850    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -1.0379    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -1.2120   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.4297    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    2.1558   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.2667   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.4434   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.5586   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    2.8019   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -0.6075    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.6519    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.0912    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.4261    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    1.1601    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -1.1935    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.1660    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    0.2486    3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.4209    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    0.4111    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2811    1.1851    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944    0.6580    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316   -1.4466    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676    0.5305   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809   -1.6952   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -2.9138   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -2.1981   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -2.6095    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -0.0453   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    0.2113   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    1.4053   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -1.7472   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.8924   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.8329   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.0455   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.4423   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    2.3068    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    2.2340   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    2.9130   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  6
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
20alpha,22beta-Dihydroxycholesterol	HMDB

Chemical Formula

C₂₇H₄₆O₃

Average Molecular Weight

418.6523

Monoisotopic Molecular Weight

418.344695338

IUPAC Name

(2R,3R)-2-[(1S,2R,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-methylheptane-2,3-diol

Traditional Name

(2R,3R)-2-[(1S,2R,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-methylheptane-2,3-diol

CAS Registry Number

15234-55-6

SMILES

[H][C@@]12CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(O)CC[C@]12C

InChI Identifier

InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19?,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1

InChI Key

ISBSSBGEYIBVTO-IVMOZYHGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Cholestane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
Hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Biological location

Cellular substructure

Extracellular

Ingestion

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroidogenesis

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Spectral Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.008 g/L	ALOGPS
logP	10^(5.08) g/L	ALOGPS
logP	10^(4.72) g/L	ChemAxon
logS	10^(-4.7) g/L	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-1.4	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	123.66 m³·mol⁻¹	ChemAxon
Polarizability	51.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Spectral Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.927	31661259
DarkChem	[M-H]-	199.459	31661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
20a,22b-Dihydroxycholesterol,1TMS,#1	CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C	3457.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,1TMS,#2	CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C	3456.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,1TMS,#3	CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3493.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,2TMS,#1	CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C	3501.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,2TMS,#2	CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3471.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,2TMS,#3	CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3464.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,3TMS,#1	CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3495.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,1TBDMS,#1	CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C	3703.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,1TBDMS,#2	CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C	3714.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,1TBDMS,#3	CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3730.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,2TBDMS,#1	CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C	4007.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,2TBDMS,#2	CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3952.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,2TBDMS,#3	CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3953.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
20a,22b-Dihydroxycholesterol,3TBDMS,#1	CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4226.7	Semi standard non polar	https://arxiv.org/abs/1905.12712

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 20a,22b-Dihydroxycholesterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4259400000-35c8f139c691d00dfc8e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20a,22b-Dihydroxycholesterol GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-2111139000-a480b3deb74eef32e383	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20a,22b-Dihydroxycholesterol 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 - 20a,22b-Dihydroxycholesterol 10V, Positive-QTOF	splash10-0uxr-1014900000-d02629f92bcfa0d4d5bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 20V, Positive-QTOF	splash10-0ab9-8098400000-ec5061b658871254b471	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 40V, Positive-QTOF	splash10-0a4i-9065000000-9198f9a283da1d4a6a06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 10V, Negative-QTOF	splash10-014i-0003900000-7cd68582455580a1aeeb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 20V, Negative-QTOF	splash10-01ba-2397500000-8b9915c82bf3ecb52681	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 40V, Negative-QTOF	splash10-00xr-7289100000-1e37d62442300af9ead1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 10V, Negative-QTOF	splash10-014i-0000900000-f2cb6399034352e924c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 20V, Negative-QTOF	splash10-014i-0023900000-85cd6f9f87eb3b745726	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 40V, Negative-QTOF	splash10-05o1-4139500000-f72eacbae8e6876f643a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 10V, Positive-QTOF	splash10-014i-0021900000-e2e06cd0437b86637824	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 20V, Positive-QTOF	splash10-001i-4596100000-bb184f1626e9252f10ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20a,22b-Dihydroxycholesterol 40V, Positive-QTOF	splash10-0a4i-5930000000-979f3659179997a1c795	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Steroidogenesis
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency		Not Available
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH		Not Available
Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency		Not Available
17-alpha-hydroxylase deficiency (CYP17)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024066

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05501

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477897

PDB ID

Not Available

ChEBI ID

1294

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

Not Available

Enzymes

Enzyme Details

1. Cholesterol side-chain cleavage enzyme, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the side-chain cleavage reaction of cholesterol to pregnenolone.
Gene Name:: CYP11A1
Uniprot ID:: P05108
Molecular weight:: 60101.87

Reactions

20a,22b-Dihydroxycholesterol + Oxygen + Reduced adrenal ferredoxin + Hydrogen Ion → 4-Methylpentanal + Pregnenolone + Water + Oxidized adrenal ferredoxin	details
20alpha-Hydroxycholesterol + Oxygen + Reduced adrenal ferredoxin + Hydrogen Ion → 20a,22b-Dihydroxycholesterol + Water + Oxidized adrenal ferredoxin	details
22b-Hydroxycholesterol + Oxygen + Reduced adrenal ferredoxin + Hydrogen Ion → 20a,22b-Dihydroxycholesterol + Water + Oxidized adrenal ferredoxin	details

Showing metabocard for 20a,22b-Dihydroxycholesterol (HMDB0006763)

MOL for HMDB0006763 (20a,22b-Dihydroxycholesterol)

3D MOL for HMDB0006763 (20a,22b-Dihydroxycholesterol)

3D SDF for HMDB0006763 (20a,22b-Dihydroxycholesterol)

3D-SDF for HMDB0006763 (20a,22b-Dihydroxycholesterol)

PDB for HMDB0006763 (20a,22b-Dihydroxycholesterol)

3D PDB for HMDB0006763 (20a,22b-Dihydroxycholesterol)

SMILES for HMDB0006763 (20a,22b-Dihydroxycholesterol)

INCHI for HMDB0006763 (20a,22b-Dihydroxycholesterol)

Structure for HMDB0006763 (20a,22b-Dihydroxycholesterol)

3D Structure for HMDB0006763 (20a,22b-Dihydroxycholesterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions