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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:59:13 UTC

Update Date

2021-09-26 22:51:02 UTC

HMDB ID

HMDB0243755

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Racemates

Description

Racemates belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review a significant number of articles have been published on Racemates. This compound has been identified in human blood as reported by (PMID: 31557052 ). Racemates is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Racemates 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


  Mrv1652309102122592D          

 52 55  0  0  0  0            999 V2000
   -7.7912   -5.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -5.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9738   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2267   -4.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -4.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6204   -5.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378   -6.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800   -2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -2.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2362   -2.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -3.4941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -3.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -2.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.8445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -4.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -5.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -4.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853   -1.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -0.6187    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0880    0.1036    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 34 49  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  2  0  0  0  0
M  CHG  2  51   1  52  -1
M  END

HMDB0243755
     RDKit          3D
Racemates
 98101  0  0  0  0  0  0  0  0999 V2000
   12.0900    1.3220   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.9548   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012    1.7081   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7796    1.3469    0.6863 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    2.1624    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    2.4572   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    2.0356   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    3.2542   -0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    3.9752    0.6306 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3796    4.4301    1.7910 N   0  0  0  0  0  2  0  0  0  0  0  0
    5.6864    1.0077    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    0.7522    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.1016    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    0.2997   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    1.3976   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7189   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -2.0472   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.7954   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -1.1896    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.7909   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -2.4854   -2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -1.9574   -0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -2.9067   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -4.0202   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -3.7584    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -3.8328    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389   -3.5961    2.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -3.2650    3.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -3.1913    3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -3.4249    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -2.3016   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -1.8116   -3.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -1.1636   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -1.4889   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.1972   -1.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    0.8586   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    2.0088   -1.1559 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    1.8884   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    1.3305   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893    1.1856   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.1868   -1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345    2.2501   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4260    2.1815    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790    3.4176    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256    1.9966   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6709    1.0171    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700    1.5711    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    0.2311    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -0.1408    2.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976   -0.5228    1.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377   -0.1979    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811   -0.9094    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1299   -1.2518    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.4401    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.2020    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.3319    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0983   -4.6500   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -4.0966    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8649    2.1545   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771    3.0817    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5538    3.1836    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    3.9423    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3616    4.1703    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7768    2.2975   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015    2.6444   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6693    0.9320   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0396   -1.4044    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  7 11  1  0
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  1 54  1  0
  1 55  1  0
  3 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 36 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 42 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 50 98  1  0
M  CHG  2   9   1  10  -1
M  END


  Mrv1652309102122592D          

 52 55  0  0  0  0            999 V2000
   -7.7912   -5.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -5.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9738   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2267   -4.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -4.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6204   -5.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378   -6.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800   -2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -2.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -2.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -3.4941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -3.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -2.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.8445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -4.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -5.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -4.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853   -1.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -0.6187    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0880    0.1036    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 34 49  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  2  0  0  0  0
M  CHG  2  51   1  52  -1
M  END
> <DATABASE_ID>
HMDB0243755

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(C)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=C(C)C(=O)NC1=O)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N8O9S/c1-18-14-41(33(49)37-28(18)44)26-13-22(39-40-35)25(51-26)15-50-32(48)20(3)19(2)29(45)36-23(12-21-10-8-7-9-11-21)27(43)31(47)42-17-52-16-24(42)30(46)38-34(4,5)6/h7-11,14,19-20,22-27,43H,12-13,15-17H2,1-6H3,(H,36,45)(H,38,46)(H,37,44,49)

> <INCHI_KEY>
VBMBLHMATUGPNA-UHFFFAOYSA-N

> <FORMULA>
C34H46N8O9S

> <MOLECULAR_WEIGHT>
742.85

> <EXACT_MASS>
742.310846267

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.97053567594686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl 3-({4-[4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl}carbamoyl)-2,3-dimethylpropanoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.6099675113333332

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.526184951563572

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95924292216481

> <JCHEM_PKA_STRONGEST_BASIC>
-1.344311386770415

> <JCHEM_POLAR_SURFACE_AREA>
213.10999999999996

> <JCHEM_REFRACTIVITY>
187.04800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl 3-({4-[4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl}carbamoyl)-2,3-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243755
     RDKit          3D
Racemates
 98101  0  0  0  0  0  0  0  0999 V2000
   12.0900    1.3220   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.9548   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012    1.7081   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7796    1.3469    0.6863 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    2.1624    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    2.4572   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    2.0356   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    3.2542   -0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    3.9752    0.6306 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3796    4.4301    1.7910 N   0  0  0  0  0  2  0  0  0  0  0  0
    5.6864    1.0077    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    0.7522    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.1016    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    0.2997   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    1.3976   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7189   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -2.0472   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.7954   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -1.1896    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.7909   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -2.4854   -2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -1.9574   -0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -2.9067   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -4.0202   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -3.7584    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -3.8328    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389   -3.5961    2.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -3.2650    3.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -3.1913    3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -3.4249    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -2.3016   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -1.8116   -3.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -1.1636   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -1.4889   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.1972   -1.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    0.8586   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    2.0088   -1.1559 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    1.8884   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    1.3305   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893    1.1856   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.1868   -1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345    2.2501   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4260    2.1815    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790    3.4176    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256    1.9966   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6709    1.0171    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700    1.5711    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    0.2311    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -0.1408    2.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976   -0.5228    1.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377   -0.1979    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811   -0.9094    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9236    1.6854   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569    2.1746   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4070    0.4622   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061    2.6247   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    3.1404    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736    1.7953   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    3.5284   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    1.6870   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    0.1042    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    0.2715    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    1.7663    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -0.3185   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -2.3350   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -2.8640   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -1.9713   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.2072   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.2518    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.4401    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.2020    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.3319    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -3.4586   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -4.7659   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -4.6500   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -4.0966    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316   -3.6734    2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008   -3.0824    4.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -2.9279    4.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -3.3726    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -3.0899   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -2.5441   -3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    1.4272   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.2124   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.1297    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    2.8678    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649    2.1545   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771    3.0817    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5538    3.1836    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    3.9423    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3616    4.1703    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7768    2.2975   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015    2.6444   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6693    0.9320   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1527    1.2671    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3492    0.0556    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484    0.9575    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396   -1.4044    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 11 47  1  0
  4 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 51  2  1  0
 47  5  1  0
 30 25  1  0
 39 35  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 36 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 42 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 50 98  1  0
M  CHG  2   9   1  10  -1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0     -14.544 -10.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.149  -9.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.018  -8.436   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -11.623  -7.783   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -10.360  -8.664   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.966  -8.011   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0     -10.491 -10.198   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -11.886 -10.852   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -12.017 -12.386   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.492  -6.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.656  -5.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.057  -3.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.522  -3.953   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.173  -5.453   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.514  -2.789   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.994  -1.916   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.498  -0.461   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.482  -2.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.978  -3.662   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.473  -1.043   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.978   0.412   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.961  -1.334   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.457  -2.789   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.953  -0.170   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.441  -0.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.567   0.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.063   2.159   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.449   2.450   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.953   3.905   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.945   5.069   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.567   4.778   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.071   3.323   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.063  -1.916   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.945  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.339  -3.733   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -0.441  -4.535   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.033  -4.983   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0       1.062  -6.522   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0      -0.393  -7.026   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.322  -5.798   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.861  -5.828   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.657  -4.509   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -3.606  -7.176   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -2.810  -8.495   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.014  -9.813   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.129  -9.291   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.491  -7.699   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.576  -2.207   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0     -12.852  -2.503   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -12.108  -1.155   0.000  0.00  0.00           N+1
HETATM   52  N   UNK     0     -11.364   0.193   0.000  0.00  0.00           N-1
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   50                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   26   35   49                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   34                                                            
CONECT   50   12   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0243755
HETATM    1  C1  UNL     1      12.090   1.322  -1.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.952   0.955  -0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.801   1.708  -0.112  1.00  0.00           C  
HETATM    4  N1  UNL     1       8.780   1.347   0.686  1.00  0.00           N  
HETATM    5  C4  UNL     1       7.604   2.162   0.748  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.179   2.457  -0.670  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.695   2.036  -0.649  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.982   3.254  -0.305  1.00  0.00           N  
HETATM    9  N3  UNL     1       5.322   3.975   0.631  1.00  0.00           N1+
HETATM   10  N4  UNL     1       5.380   4.430   1.791  1.00  0.00           N1-
HETATM   11  C7  UNL     1       5.686   1.008   0.448  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.364   0.752   1.109  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.451   0.102   0.344  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.729   0.300  -0.760  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.842   1.398  -1.354  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.779  -0.719  -1.342  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.416  -2.047  -1.561  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.488  -0.795  -0.590  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.814  -1.190   0.856  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.415  -1.791  -1.192  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.016  -2.485  -2.148  1.00  0.00           O  
HETATM   22  N5  UNL     1      -1.719  -1.957  -0.692  1.00  0.00           N  
HETATM   23  C15 UNL     1      -2.689  -2.907  -1.206  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.030  -4.020  -0.318  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.602  -3.758   1.001  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.962  -3.833   1.213  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.539  -3.596   2.437  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.736  -3.265   3.526  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.381  -3.191   3.311  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.793  -3.425   2.096  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.728  -2.302  -2.099  1.00  0.00           C  
HETATM   32  O4  UNL     1      -3.019  -1.812  -3.232  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.480  -1.164  -1.493  1.00  0.00           C  
HETATM   34  O5  UNL     1      -5.405  -1.489  -0.714  1.00  0.00           O  
HETATM   35  N6  UNL     1      -4.245   0.197  -1.718  1.00  0.00           N  
HETATM   36  C25 UNL     1      -3.166   0.859  -2.498  1.00  0.00           C  
HETATM   37  S1  UNL     1      -2.582   2.009  -1.156  1.00  0.00           S  
HETATM   38  C26 UNL     1      -4.113   1.888  -0.123  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.002   1.331  -1.254  1.00  0.00           C  
HETATM   40  C28 UNL     1      -6.389   1.186  -0.931  1.00  0.00           C  
HETATM   41  O6  UNL     1      -7.072   0.187  -1.243  1.00  0.00           O  
HETATM   42  N7  UNL     1      -7.035   2.250  -0.208  1.00  0.00           N  
HETATM   43  C29 UNL     1      -8.426   2.181   0.156  1.00  0.00           C  
HETATM   44  C30 UNL     1      -8.879   3.418   0.893  1.00  0.00           C  
HETATM   45  C31 UNL     1      -9.326   1.997  -1.047  1.00  0.00           C  
HETATM   46  C32 UNL     1      -8.671   1.017   1.126  1.00  0.00           C  
HETATM   47  O7  UNL     1       6.570   1.571   1.414  1.00  0.00           O  
HETATM   48  C33 UNL     1       8.878   0.231   1.411  1.00  0.00           C  
HETATM   49  O8  UNL     1       7.936  -0.141   2.173  1.00  0.00           O  
HETATM   50  N8  UNL     1       9.998  -0.523   1.336  1.00  0.00           N  
HETATM   51  C34 UNL     1      11.038  -0.198   0.554  1.00  0.00           C  
HETATM   52  O9  UNL     1      12.081  -0.909   0.491  1.00  0.00           O  
HETATM   53  H1  UNL     1      12.924   1.685  -0.451  1.00  0.00           H  
HETATM   54  H2  UNL     1      11.757   2.175  -1.704  1.00  0.00           H  
HETATM   55  H3  UNL     1      12.407   0.462  -1.682  1.00  0.00           H  
HETATM   56  H4  UNL     1       9.706   2.625  -0.698  1.00  0.00           H  
HETATM   57  H5  UNL     1       7.870   3.140   1.279  1.00  0.00           H  
HETATM   58  H6  UNL     1       7.674   1.795  -1.406  1.00  0.00           H  
HETATM   59  H7  UNL     1       7.276   3.528  -0.897  1.00  0.00           H  
HETATM   60  H8  UNL     1       5.405   1.687  -1.639  1.00  0.00           H  
HETATM   61  H9  UNL     1       6.179   0.104   0.082  1.00  0.00           H  
HETATM   62  H10 UNL     1       4.514   0.271   2.120  1.00  0.00           H  
HETATM   63  H11 UNL     1       3.912   1.766   1.428  1.00  0.00           H  
HETATM   64  H12 UNL     1       1.519  -0.319  -2.369  1.00  0.00           H  
HETATM   65  H13 UNL     1       2.429  -2.335  -2.627  1.00  0.00           H  
HETATM   66  H14 UNL     1       1.972  -2.864  -0.950  1.00  0.00           H  
HETATM   67  H15 UNL     1       3.483  -1.971  -1.206  1.00  0.00           H  
HETATM   68  H16 UNL     1       0.001   0.207  -0.501  1.00  0.00           H  
HETATM   69  H17 UNL     1      -0.130  -1.252   1.449  1.00  0.00           H  
HETATM   70  H18 UNL     1       1.435  -0.440   1.348  1.00  0.00           H  
HETATM   71  H19 UNL     1       1.221  -2.202   0.822  1.00  0.00           H  
HETATM   72  H20 UNL     1      -2.002  -1.332   0.127  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.007  -3.459  -2.023  1.00  0.00           H  
HETATM   74  H22 UNL     1      -3.695  -4.766  -0.838  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.098  -4.650  -0.116  1.00  0.00           H  
HETATM   76  H24 UNL     1      -5.571  -4.097   0.334  1.00  0.00           H  
HETATM   77  H25 UNL     1      -6.632  -3.673   2.537  1.00  0.00           H  
HETATM   78  H26 UNL     1      -5.201  -3.082   4.480  1.00  0.00           H  
HETATM   79  H27 UNL     1      -2.762  -2.928   4.184  1.00  0.00           H  
HETATM   80  H28 UNL     1      -1.736  -3.373   1.908  1.00  0.00           H  
HETATM   81  H29 UNL     1      -4.379  -3.090  -2.478  1.00  0.00           H  
HETATM   82  H30 UNL     1      -2.441  -2.544  -3.533  1.00  0.00           H  
HETATM   83  H31 UNL     1      -3.587   1.427  -3.328  1.00  0.00           H  
HETATM   84  H32 UNL     1      -2.355   0.212  -2.776  1.00  0.00           H  
HETATM   85  H33 UNL     1      -3.959   1.130   0.641  1.00  0.00           H  
HETATM   86  H34 UNL     1      -4.448   2.868   0.207  1.00  0.00           H  
HETATM   87  H35 UNL     1      -4.865   2.154  -2.062  1.00  0.00           H  
HETATM   88  H36 UNL     1      -6.477   3.082   0.053  1.00  0.00           H  
HETATM   89  H37 UNL     1      -9.554   3.184   1.748  1.00  0.00           H  
HETATM   90  H38 UNL     1      -8.001   3.942   1.358  1.00  0.00           H  
HETATM   91  H39 UNL     1      -9.362   4.170   0.236  1.00  0.00           H  
HETATM   92  H40 UNL     1      -8.777   2.298  -1.983  1.00  0.00           H  
HETATM   93  H41 UNL     1     -10.202   2.644  -0.973  1.00  0.00           H  
HETATM   94  H42 UNL     1      -9.669   0.932  -1.137  1.00  0.00           H  
HETATM   95  H43 UNL     1      -8.153   1.267   2.096  1.00  0.00           H  
HETATM   96  H44 UNL     1      -8.349   0.056   0.709  1.00  0.00           H  
HETATM   97  H45 UNL     1      -9.748   0.958   1.339  1.00  0.00           H  
HETATM   98  H46 UNL     1      10.040  -1.404   1.926  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    3   51
CONECT    3    4   56
CONECT    4    5   48
CONECT    5    6   47   57
CONECT    6    7   58   59
CONECT    7    8   11   60
CONECT    8    9    9
CONECT    9   10   10
CONECT   11   12   47   61
CONECT   12   13   62   63
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   18   64
CONECT   17   65   66   67
CONECT   18   19   20   68
CONECT   19   69   70   71
CONECT   20   21   21   22
CONECT   22   23   72
CONECT   23   24   31   73
CONECT   24   25   74   75
CONECT   25   26   26   30
CONECT   26   27   76
CONECT   27   28   28   77
CONECT   28   29   78
CONECT   29   30   30   79
CONECT   30   80
CONECT   31   32   33   81
CONECT   32   82
CONECT   33   34   34   35
CONECT   35   36   39
CONECT   36   37   83   84
CONECT   37   38
CONECT   38   39   85   86
CONECT   39   40   87
CONECT   40   41   41   42
CONECT   42   43   88
CONECT   43   44   45   46
CONECT   44   89   90   91
CONECT   45   92   93   94
CONECT   46   95   96   97
CONECT   48   49   49   50
CONECT   50   51   98
CONECT   51   52   52
END

HMDB0243755
     RDKit          3D
Racemates
 98101  0  0  0  0  0  0  0  0999 V2000
   12.0900    1.3220   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.9548   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012    1.7081   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7796    1.3469    0.6863 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    2.1624    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    2.4572   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    2.0356   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    3.2542   -0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    3.9752    0.6306 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3796    4.4301    1.7910 N   0  0  0  0  0  2  0  0  0  0  0  0
    5.6864    1.0077    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    0.7522    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.1016    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    0.2997   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    1.3976   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7189   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -2.0472   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.7954   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -1.1896    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.7909   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -2.4854   -2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -1.9574   -0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -2.9067   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -4.0202   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -3.7584    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -3.8328    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389   -3.5961    2.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -3.2650    3.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -3.1913    3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -3.4249    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -2.3016   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -1.8116   -3.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -1.1636   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -1.4889   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.1972   -1.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    0.8586   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    2.0088   -1.1559 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    1.8884   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    1.3305   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893    1.1856   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.1868   -1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0345    2.2501   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4260    2.1815    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8790    3.4176    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256    1.9966   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6709    1.0171    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700    1.5711    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    0.2311    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -0.1408    2.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976   -0.5228    1.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377   -0.1979    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811   -0.9094    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9236    1.6854   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569    2.1746   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4070    0.4622   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061    2.6247   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    3.1404    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736    1.7953   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    3.5284   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    1.6870   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    0.1042    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    0.2715    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    1.7663    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -0.3185   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -2.3350   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -2.8640   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -1.9713   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.2072   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.2518    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.4401    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.2020    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.3319    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -3.4586   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -4.7659   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -4.6500   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -4.0966    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316   -3.6734    2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008   -3.0824    4.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -2.9279    4.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -3.3726    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -3.0899   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -2.5441   -3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    1.4272   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.2124   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.1297    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    2.8678    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649    2.1545   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771    3.0817    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5538    3.1836    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    3.9423    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3616    4.1703    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7768    2.2975   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2015    2.6444   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6693    0.9320   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1527    1.2671    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3492    0.0556    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484    0.9575    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0396   -1.4044    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 11 47  1  0
  4 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 51  2  1  0
 47  5  1  0
 30 25  1  0
 39 35  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 36 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 42 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 50 98  1  0
M  CHG  2   9   1  10  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆N₈O₉S

Average Molecular Weight

742.85

Monoisotopic Molecular Weight

742.310846267

IUPAC Name

[3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl 3-({4-[4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl}carbamoyl)-2,3-dimethylpropanoate

Traditional Name

[3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl 3-({4-[4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl}carbamoyl)-2,3-dimethylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C(C)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=C(C)C(=O)NC1=O)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C

InChI Identifier

InChI=1S/C34H46N8O9S/c1-18-14-41(33(49)37-28(18)44)26-13-22(39-40-35)25(51-26)15-50-32(48)20(3)19(2)29(45)36-23(12-21-10-8-7-9-11-21)27(43)31(47)42-17-52-16-24(42)30(46)38-34(4,5)6/h7-11,14,19-20,22-27,43H,12-13,15-17H2,1-6H3,(H,36,45)(H,38,46)(H,37,44,49)

InChI Key

VBMBLHMATUGPNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2',3'-dideoxyribonucleosides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside
Amphetamine or derivatives
Pyrimidone
Hydroxypyrimidine
Fatty acid ester
Pyrimidine
Benzenoid
Monosaccharide
Hydropyrimidine
Monocyclic benzene moiety
Fatty acyl
Oxolane
Tertiary carboxylic acid amide
Thiazolidine
Heteroaromatic compound
Secondary alcohol
Azo imide
Azo compound
Carboxylic acid ester
Carboxamide group
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hemithioaminal
Thioether
Hydrocarbon derivative
Organic salt
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic zwitterion
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.12	ALOGPS
logP	1.61	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.11 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	187.05 m³·mol⁻¹	ChemAxon
Polarizability	74.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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+H]+	256.6	30932474
DeepCCS	[M-H]-	254.775	30932474
DeepCCS	[M-2H]-	288.248	30932474
DeepCCS	[M+Na]+	262.232	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Racemates	CC(C(C)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=C(C)C(=O)NC1=O)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C	6328.3	Standard polar	33892256
Racemates	CC(C(C)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=C(C)C(=O)NC1=O)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C	3857.2	Standard non polar	33892256
Racemates	CC(C(C)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=C(C)C(=O)NC1=O)C(=O)NC(CC1=CC=CC=C1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C	5277.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Racemates,2TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	5187.2	Semi standard non polar	33892256
Racemates,2TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	5001.9	Standard non polar	33892256
Racemates,2TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	7669.4	Standard polar	33892256
Racemates,2TMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	5192.6	Semi standard non polar	33892256
Racemates,2TMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	5074.6	Standard non polar	33892256
Racemates,2TMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	7661.4	Standard polar	33892256
Racemates,2TMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	5238.6	Semi standard non polar	33892256
Racemates,2TMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	5011.3	Standard non polar	33892256
Racemates,2TMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	7689.3	Standard polar	33892256
Racemates,2TMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)NC(C)(C)C)[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	5209.7	Semi standard non polar	33892256
Racemates,2TMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)NC(C)(C)C)[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	5041.6	Standard non polar	33892256
Racemates,2TMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)NC(C)(C)C)[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	7739.2	Standard polar	33892256
Racemates,2TMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	5303.0	Semi standard non polar	33892256
Racemates,2TMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	5117.4	Standard non polar	33892256
Racemates,2TMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	7767.8	Standard polar	33892256
Racemates,2TMS,isomer #6	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	5202.5	Semi standard non polar	33892256
Racemates,2TMS,isomer #6	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	5104.9	Standard non polar	33892256
Racemates,2TMS,isomer #6	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N(C(CC3=CC=CC=C3)C(O)C(=O)N3CSCC3C(=O)N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O2)C(=O)[NH]C1=O	7744.4	Standard polar	33892256
Racemates,1TBDMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)O2)C(=O)[NH]C1=O	5551.0	Semi standard non polar	33892256
Racemates,1TBDMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)O2)C(=O)[NH]C1=O	5172.9	Standard non polar	33892256
Racemates,1TBDMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(=O)N3CSCC3C(=O)NC(C)(C)C)O2)C(=O)[NH]C1=O	7976.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Racemates GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Racemates GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Racemates GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Racemates GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Racemates GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Racemates GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Racemates GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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

13420813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Racemic mixture

METLIN ID

Not Available

PubChem Compound

18432409

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 Racemates (HMDB0243755)

MOL for HMDB0243755 (Racemates)

3D MOL for HMDB0243755 (Racemates)

3D SDF for HMDB0243755 (Racemates)

3D-SDF for HMDB0243755 (Racemates)

PDB for HMDB0243755 (Racemates)

3D PDB for HMDB0243755 (Racemates)

SMILES for HMDB0243755 (Racemates)

INCHI for HMDB0243755 (Racemates)

Structure for HMDB0243755 (Racemates)

3D Structure for HMDB0243755 (Racemates)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra