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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:11:58 UTC

Update Date

2021-09-26 23:13:34 UTC

HMDB ID

HMDB0257293

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rolapitant

Description

8-({1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]dec-1-en-2-ol belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. Based on a literature review very few articles have been published on 8-({1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]dec-1-en-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rolapitant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rolapitant 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


  Mrv1652309112120122D          

 35 38  0  0  0  0            999 V2000
    4.8155    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -1.8108    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -0.8551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -1.1416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732    1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    2.2175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3035    1.0552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    2.3192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 19 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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END

HMDB0257293
     RDKit          3D
Rolapitant
 61 64  0  0  0  0  0  0  0  0999 V2000
    2.4997   -1.0457    2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.0391    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -0.4558    0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.2948    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -0.0260    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.5297    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.2163   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -3.6087   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -4.2952    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -3.5826    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -2.2289    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.5916    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    1.1710    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    1.3928   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301    0.6315   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532    1.4355   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.7530   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    3.6911   -2.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    2.7628   -0.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    1.1767   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.2535   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    0.2254    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.8566   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.7049   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -1.8826   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -2.6571   -2.2224 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -1.4892   -2.2246 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -2.5848   -0.3819 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.5464   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    1.6404   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.9855   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    3.2277   -2.3688 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    3.9250   -0.2450 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    3.0785   -0.9125 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.4671    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -0.9936    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -0.7443    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -2.0077    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.9069    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.3582    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.3426    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.7424   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -4.1219   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -5.3588    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -4.1841    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.7063    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.1721    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.3912    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    2.1706    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    0.5596    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    0.6507   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.4031   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.5909   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    1.0263   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    3.5748   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    0.8421   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    2.1620   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -0.4432   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.8488    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    0.6724   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    2.3527    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 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
 17 19  1  0
 14 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  2  0
 21  5  1  0
 35 22  1  0
 11  6  1  0
 19 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 29 60  1  0
 35 61  1  0
M  END


  Mrv1652309112120122D          

 35 38  0  0  0  0            999 V2000
    4.8155    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -1.8108    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -0.8551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -1.1416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732    1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    2.2175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3035    1.0552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    2.3192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 19 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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257293

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OCC1(CCC2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)

> <INCHI_KEY>
FIVSJYGQAIEMOC-UHFFFAOYSA-N

> <FORMULA>
C25H26F6N2O2

> <MOLECULAR_WEIGHT>
500.485

> <EXACT_MASS>
500.189847063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.97071502120966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-({1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
5.003099035000001

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.14964572763601

> <JCHEM_PKA_STRONGEST_BASIC>
8.300259143246533

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
118.27779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-({1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257293
     RDKit          3D
Rolapitant
 61 64  0  0  0  0  0  0  0  0999 V2000
    2.4997   -1.0457    2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.0391    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -0.4558    0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.2948    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -0.0260    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.5297    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.2163   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -3.6087   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -4.2952    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -3.5826    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -2.2289    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.5916    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    1.1710    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    1.3928   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301    0.6315   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532    1.4355   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.7530   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    3.6911   -2.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    2.7628   -0.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    1.1767   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.2535   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    0.2254    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.8566   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.7049   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -1.8826   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -2.6571   -2.2224 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -1.4892   -2.2246 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -2.5848   -0.3819 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.5464   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    1.6404   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.9855   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    3.2277   -2.3688 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    3.9250   -0.2450 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    3.0785   -0.9125 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.4671    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -0.9936    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -0.7443    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -2.0077    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.9069    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.3582    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.3426    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.7424   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -4.1219   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -5.3588    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -4.1841    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.7063    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.1721    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.3912    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    2.1706    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    0.5596    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    0.6507   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.4031   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.5909   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    1.0263   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    3.5748   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    0.8421   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    2.1620   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -0.4432   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.8488    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    0.6724   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    2.3527    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 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
 17 19  1  0
 14 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  2  0
 21  5  1  0
 35 22  1  0
 11  6  1  0
 19 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 29 60  1  0
 35 61  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.989   3.740   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.256   2.223   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.703   1.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.883   2.686   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.330   2.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.598   0.643   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.418  -0.347   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.971   0.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.685  -1.864   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0      12.953  -3.380   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      14.202  -1.596   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      11.169  -2.131   0.000  0.00  0.00           F+0
HETATM   13  C   UNK     0      14.510   3.149   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      15.690   4.139   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      15.500   1.970   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      13.520   4.329   0.000  0.00  0.00           F+0
HETATM   17  O   UNK     0       8.077   1.233   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.630   1.760   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.246   2.445   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.465   2.016   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.680   2.104   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.630  -0.220   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.077   0.307   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.256  -0.683   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.989  -2.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.542  -2.726   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.362  -1.736   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    5   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   29   30                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   22                                                       
CONECT   28   22   29                                                       
CONECT   29   28   19                                                       
CONECT   30   19   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0257293
HETATM    1  C1  UNL     1       2.500  -1.046   2.464  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.123   0.039   1.402  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.970  -0.456   0.747  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.063   0.295   1.242  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.431  -0.026   0.680  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.512  -1.530   0.784  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.160  -2.216  -0.201  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.261  -3.609  -0.168  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.698  -4.295   0.871  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.049  -3.583   1.855  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.952  -2.229   1.821  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.446   0.592   1.554  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.646   1.171   0.953  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.653   1.393  -0.530  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.830   0.631  -1.163  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.253   1.436  -2.344  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.610   2.753  -2.135  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.564   3.691  -2.975  1.00  0.00           O  
HETATM   19  N1  UNL     1      -4.064   2.763  -0.834  1.00  0.00           N  
HETATM   20  C17 UNL     1      -2.363   1.177  -1.223  1.00  0.00           C  
HETATM   21  N2  UNL     1      -1.453   0.253  -0.687  1.00  0.00           N  
HETATM   22  C18 UNL     1       3.274   0.225   0.515  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.950  -0.857  -0.052  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.025  -0.705  -0.897  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.734  -1.883  -1.462  1.00  0.00           C  
HETATM   26  F1  UNL     1       4.898  -2.657  -2.222  1.00  0.00           F  
HETATM   27  F2  UNL     1       6.810  -1.489  -2.225  1.00  0.00           F  
HETATM   28  F3  UNL     1       6.254  -2.585  -0.382  1.00  0.00           F  
HETATM   29  C22 UNL     1       5.483   0.546  -1.221  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.831   1.640  -0.673  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.333   2.985  -1.048  1.00  0.00           C  
HETATM   32  F4  UNL     1       4.966   3.228  -2.369  1.00  0.00           F  
HETATM   33  F5  UNL     1       4.740   3.925  -0.245  1.00  0.00           F  
HETATM   34  F6  UNL     1       6.706   3.079  -0.913  1.00  0.00           F  
HETATM   35  C25 UNL     1       3.763   1.467   0.167  1.00  0.00           C  
HETATM   36  H1  UNL     1       1.797  -0.994   3.305  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.505  -0.744   2.820  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.525  -2.008   1.955  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.870   0.907   2.030  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.144   1.358   0.913  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.067   0.343   2.352  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.620  -1.742  -1.048  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.772  -4.122  -0.958  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.782  -5.359   0.886  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.619  -4.184   2.658  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.432  -1.706   2.614  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.753  -0.172   2.329  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.971   1.391   2.205  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.913   2.171   1.418  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.569   0.560   1.188  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.635   0.651  -0.394  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.550  -0.403  -1.411  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.347   1.591  -2.371  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.875   1.026  -3.296  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.951   3.575  -0.174  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.617   0.842  -2.275  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.844   2.162  -1.405  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.056  -0.443  -1.329  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.570  -1.849   0.215  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.334   0.672  -1.890  1.00  0.00           H  
HETATM   61  H26 UNL     1       3.276   2.353   0.578  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   22   39
CONECT    3    4
CONECT    4    5   40   41
CONECT    5    6   12   21
CONECT    6    7    7   11
CONECT    7    8   42
CONECT    8    9    9   43
CONECT    9   10   44
CONECT   10   11   11   45
CONECT   11   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   19   20
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   18   19
CONECT   19   55
CONECT   20   21   56   57
CONECT   21   58
CONECT   22   23   23   35
CONECT   23   24   59
CONECT   24   25   29   29
CONECT   25   26   27   28
CONECT   29   30   60
CONECT   30   31   35   35
CONECT   31   32   33   34
CONECT   35   61
END

HMDB0257293
     RDKit          3D
Rolapitant
 61 64  0  0  0  0  0  0  0  0999 V2000
    2.4997   -1.0457    2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.0391    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -0.4558    0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.2948    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -0.0260    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.5297    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -2.2163   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -3.6087   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -4.2952    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -3.5826    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -2.2289    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.5916    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    1.1710    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    1.3928   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301    0.6315   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532    1.4355   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.7530   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    3.6911   -2.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    2.7628   -0.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    1.1767   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.2535   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    0.2254    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.8566   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.7049   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -1.8826   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -2.6571   -2.2224 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -1.4892   -2.2246 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -2.5848   -0.3819 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.5464   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    1.6404   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.9855   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    3.2277   -2.3688 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    3.9250   -0.2450 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    3.0785   -0.9125 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.4671    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -0.9936    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -0.7443    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -2.0077    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.9069    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.3582    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.3426    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.7424   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -4.1219   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -5.3588    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -4.1841    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.7063    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.1721    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.3912    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    2.1706    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    0.5596    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    0.6507   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.4031   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    1.5909   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    1.0263   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    3.5748   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    0.8421   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    2.1620   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -0.4432   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.8488    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    0.6724   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    2.3527    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 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
 17 19  1  0
 14 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  2  0
 21  5  1  0
 35 22  1  0
 11  6  1  0
 19 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 29 60  1  0
 35 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆F₆N₂O₂

Average Molecular Weight

500.485

Monoisotopic Molecular Weight

500.189847063

IUPAC Name

8-({1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one

Traditional Name

8-({1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one

CAS Registry Number

Not Available

SMILES

CC(OCC1(CCC2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)

InChI Key

FIVSJYGQAIEMOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Phenylpiperidine
Azaspirodecane
Trifluoromethylbenzene
Benzylether
Aralkylamine
Monocyclic benzene moiety
Piperidine
Benzenoid
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Secondary amine
Organoheterocyclic compound
Dialkyl ether
Secondary aliphatic amine
Ether
Organooxygen compound
Alkyl halide
Organohalogen compound
Organofluoride
Hydrocarbon derivative
Alkyl fluoride
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.07	ALOGPS
logP	5	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	8.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.28 m³·mol⁻¹	ChemAxon
Polarizability	45.97 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]+	204.412	30932474
DeepCCS	[M-H]-	202.017	30932474
DeepCCS	[M-2H]-	234.901	30932474
DeepCCS	[M+Na]+	210.325	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	208.5	32859911
AllCCS	[M+Na-2H]-	208.9	32859911
AllCCS	[M+HCOO]-	209.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rolapitant	CC(OCC1(CCC2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	3028.5	Standard polar	33892256
Rolapitant	CC(OCC1(CCC2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	2957.9	Standard non polar	33892256
Rolapitant	CC(OCC1(CCC2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	2861.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rolapitant,1TMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C)CN1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2810.0	Semi standard non polar	33892256
Rolapitant,1TMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C)CN1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2918.0	Standard non polar	33892256
Rolapitant,1TMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C)CN1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3343.4	Standard polar	33892256
Rolapitant,1TMS,isomer #2	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2)CN1[Si](C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2827.7	Semi standard non polar	33892256
Rolapitant,1TMS,isomer #2	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2)CN1[Si](C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2853.0	Standard non polar	33892256
Rolapitant,1TMS,isomer #2	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2)CN1[Si](C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3298.4	Standard polar	33892256
Rolapitant,2TMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C)CN1[Si](C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2832.0	Semi standard non polar	33892256
Rolapitant,2TMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C)CN1[Si](C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2993.4	Standard non polar	33892256
Rolapitant,2TMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C)CN1[Si](C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3190.3	Standard polar	33892256
Rolapitant,1TBDMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C(C)(C)C)CN1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3014.5	Semi standard non polar	33892256
Rolapitant,1TBDMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C(C)(C)C)CN1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3142.7	Standard non polar	33892256
Rolapitant,1TBDMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C(C)(C)C)CN1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3376.3	Standard polar	33892256
Rolapitant,1TBDMS,isomer #2	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2)CN1[Si](C)(C)C(C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3026.9	Semi standard non polar	33892256
Rolapitant,1TBDMS,isomer #2	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2)CN1[Si](C)(C)C(C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3050.2	Standard non polar	33892256
Rolapitant,1TBDMS,isomer #2	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2)CN1[Si](C)(C)C(C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3354.5	Standard polar	33892256
Rolapitant,2TBDMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3269.5	Semi standard non polar	33892256
Rolapitant,2TBDMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3379.2	Standard non polar	33892256
Rolapitant,2TBDMS,isomer #1	CC(OCC1(C2=CC=CC=C2)CCC2(CCC(=O)N2[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	3308.6	Standard polar	33892256

Spectra

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

37995616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44215723

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 Rolapitant (HMDB0257293)

MOL for HMDB0257293 (Rolapitant)

3D MOL for HMDB0257293 (Rolapitant)

3D SDF for HMDB0257293 (Rolapitant)

3D-SDF for HMDB0257293 (Rolapitant)

PDB for HMDB0257293 (Rolapitant)

3D PDB for HMDB0257293 (Rolapitant)

SMILES for HMDB0257293 (Rolapitant)

INCHI for HMDB0257293 (Rolapitant)

Structure for HMDB0257293 (Rolapitant)

3D Structure for HMDB0257293 (Rolapitant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized