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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:36:02 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254340

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Maropitant

Description

Maropitant belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Maropitant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Maropitant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Maropitant 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


  Mrv1652309112115362D          

 35 39  0  0  0  0            999 V2000
   -4.1907    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
M  END

HMDB0254340
     RDKit          3D
maropitant
 75 79  0  0  0  0  0  0  0  0999 V2000
    1.6324   -4.1550   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 75  1  0
M  END


  Mrv1652309112115362D          

 35 39  0  0  0  0            999 V2000
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 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
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254340

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CNC2C3CCN(CC3)C2C(C2=CC=CC=C2)C2=CC=CC=C2)C=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3

> <INCHI_KEY>
OMPCVMLFFSQFIX-UHFFFAOYSA-N

> <FORMULA>
C32H40N2O

> <MOLECULAR_WEIGHT>
468.685

> <EXACT_MASS>
468.314063916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.309534841839344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.866306844333333

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.255274384056065

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
146.00979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254340
     RDKit          3D
maropitant
 75 79  0  0  0  0  0  0  0  0999 V2000
    1.6324   -4.1550   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -2.7803   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -1.9105   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -2.4355   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -1.6209   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.2435   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    0.5994   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.0292   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.0619   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    0.5371    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.2318   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.5713   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.0647   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.7230    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.2556    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    0.4835    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.9187    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    2.5446    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.6568    1.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.2606    2.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.3355    3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    0.5195    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.1125    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -1.1084   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -2.3400   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -3.2545   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.9212   -2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.6751   -2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -0.7945   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.9334    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    0.7017    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047    1.7061    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099    2.9489    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    3.1750   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    2.1655   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -4.5182    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -4.2873    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -4.7124   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -3.5179   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -2.0683   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    2.5956   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    2.4997   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961    2.1375   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977   -0.6447   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    0.8893   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -0.4890   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.4819    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    1.0211    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254    1.2084    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.3154   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -0.0142   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    1.1381   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.4363   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.1924    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -0.1193    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.4283    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.2091    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    3.5831    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    2.5033    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.7154    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.1641    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.7242    3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    0.6162    4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.0541   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.6854    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -2.6896   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -4.2169   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -3.6244   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -1.4265   -3.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    0.1801   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.2713    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619    1.5585    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    3.7540    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    4.1515   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    2.4250   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 12  3  1  0
 22 15  1  0
 29 24  1  0
 35 30  1  0
 21 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  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      -7.823   2.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.489   3.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.259   4.873   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.719   2.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.155   4.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.822   3.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.488   4.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.488   5.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.822   6.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.155   5.849   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.154   6.619   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.154   8.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.154   3.539   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.154   1.999   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.180   1.229   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.513   1.999   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.847   1.229   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.847  -0.311   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.513  -1.081   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.180  -0.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.154  -1.081   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.488  -0.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.822  -1.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.155  -0.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.155   1.229   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.822   1.999   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.488   1.229   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.154  -2.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.180  -3.391   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.180  -4.931   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.154  -5.701   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.488  -4.931   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.488  -3.391   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.770  -0.054   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.770   0.972   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   19   35                                                       
CONECT   35   34   16                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0254340
HETATM    1  C1  UNL     1       1.632  -4.155  -0.200  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.520  -2.780  -0.372  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.574  -1.911  -0.483  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.880  -2.435  -0.444  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.982  -1.621  -0.542  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.858  -0.244  -0.683  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.059   0.599  -0.729  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.759   2.029  -1.030  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.066   0.062  -1.711  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.728   0.537   0.656  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.555   0.232  -0.717  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.441  -0.571  -0.620  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.076   0.065  -0.615  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.215  -0.723   0.146  1.00  0.00           N  
HETATM   15  C13 UNL     1      -0.853  -0.256   0.909  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.272   0.483   2.163  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.021   1.919   1.974  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.122   2.545   1.138  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.266   1.657   1.315  1.00  0.00           N  
HETATM   20  C17 UNL     1      -2.487   1.261   2.660  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.375   0.335   3.188  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.981   0.519   0.400  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.304  -0.112   0.174  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.502  -1.108  -0.851  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.951  -2.340  -0.905  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.239  -3.254  -1.934  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.101  -2.921  -2.929  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.687  -1.675  -2.914  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.391  -0.794  -1.898  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.371   0.933   0.259  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.558   0.702   0.927  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.505   1.706   1.012  1.00  0.00           C  
HETATM   33  C30 UNL     1      -6.310   2.949   0.452  1.00  0.00           C  
HETATM   34  C31 UNL     1      -5.130   3.175  -0.212  1.00  0.00           C  
HETATM   35  C32 UNL     1      -4.172   2.166  -0.302  1.00  0.00           C  
HETATM   36  H1  UNL     1       0.614  -4.518   0.126  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.325  -4.287   0.701  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.035  -4.712  -1.059  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.988  -3.518  -0.337  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.974  -2.068  -0.502  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.444   2.596  -0.127  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.741   2.500  -1.326  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.096   2.137  -1.896  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.798  -0.645  -1.216  1.00  0.00           H  
HETATM   45  H10 UNL     1       7.683   0.889  -2.183  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.568  -0.489  -2.520  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.791  -0.482   1.023  1.00  0.00           H  
HETATM   48  H13 UNL     1       7.711   1.021   0.548  1.00  0.00           H  
HETATM   49  H14 UNL     1       6.125   1.208   1.318  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.479   1.315  -0.830  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.777  -0.014  -1.717  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.111   1.138  -0.444  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.230  -1.436  -0.542  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.284  -1.192   1.393  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.574  -0.119   2.488  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.108   2.428   2.989  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.998   2.209   1.657  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.319   3.583   1.443  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.831   2.503   0.064  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.411   0.715   2.770  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.470   2.164   3.290  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.713  -0.724   3.108  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.065   0.616   4.211  1.00  0.00           H  
HETATM   64  H29 UNL     1      -1.632   1.054  -0.553  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.465  -0.685   1.221  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.266  -2.690  -0.176  1.00  0.00           H  
HETATM   67  H32 UNL     1      -2.785  -4.217  -1.946  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.337  -3.624  -3.743  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.369  -1.427  -3.714  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.879   0.180  -1.917  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.716  -0.271   1.371  1.00  0.00           H  
HETATM   72  H37 UNL     1      -7.462   1.558   1.539  1.00  0.00           H  
HETATM   73  H38 UNL     1      -7.020   3.754   0.504  1.00  0.00           H  
HETATM   74  H39 UNL     1      -4.952   4.151  -0.667  1.00  0.00           H  
HETATM   75  H40 UNL     1      -3.266   2.425  -0.843  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   11
CONECT    7    8    9   10
CONECT    8   41   42   43
CONECT    9   44   45   46
CONECT   10   47   48   49
CONECT   11   12   12   50
CONECT   12   13
CONECT   13   14   51   52
CONECT   14   15   53
CONECT   15   16   22   54
CONECT   16   17   21   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   22
CONECT   20   21   60   61
CONECT   21   62   63
CONECT   22   23   64
CONECT   23   24   30   65
CONECT   24   25   25   29
CONECT   25   26   66
CONECT   26   27   27   67
CONECT   27   28   68
CONECT   28   29   29   69
CONECT   29   70
CONECT   30   31   31   35
CONECT   31   32   71
CONECT   32   33   33   72
CONECT   33   34   73
CONECT   34   35   35   74
CONECT   35   75
END

HMDB0254340
     RDKit          3D
maropitant
 75 79  0  0  0  0  0  0  0  0999 V2000
    1.6324   -4.1550   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -2.7803   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -1.9105   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -2.4355   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -1.6209   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.2435   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    0.5994   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.0292   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.0619   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    0.5371    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.2318   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.5713   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.0647   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.7230    0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.2556    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    0.4835    2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.9187    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    2.5446    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.6568    1.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.2606    2.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.3355    3.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    0.5195    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.1125    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -1.1084   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -2.3400   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -3.2545   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.9212   -2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.6751   -2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -0.7945   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    0.9334    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    0.7017    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047    1.7061    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099    2.9489    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    3.1750   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    2.1655   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -4.5182    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -4.2873    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -4.7124   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -3.5179   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -2.0683   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    2.5956   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    2.4997   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961    2.1375   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977   -0.6447   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    0.8893   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -0.4890   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.4819    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    1.0211    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254    1.2084    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.3154   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -0.0142   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    1.1381   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.4363   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.1924    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -0.1193    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.4283    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.2091    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    3.5831    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    2.5033    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.7154    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.1641    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.7242    3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    0.6162    4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.0541   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.6854    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -2.6896   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -4.2169   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -3.6244   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -1.4265   -3.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    0.1801   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.2713    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619    1.5585    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    3.7540    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    4.1515   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    2.4250   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 12  3  1  0
 22 15  1  0
 29 24  1  0
 35 30  1  0
 21 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀N₂O

Average Molecular Weight

468.685

Monoisotopic Molecular Weight

468.314063916

IUPAC Name

N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

Traditional Name

N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

CAS Registry Number

Not Available

SMILES

COC1=C(CNC2C3CCN(CC3)C2C(C2=CC=CC=C2)C2=CC=CC=C2)C=C(C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3

InChI Key

OMPCVMLFFSQFIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Phenoxy compound
Anisole
Benzylamine
Methoxybenzene
Phenol ether
Quinuclidine
Phenylmethylamine
Alkyl aryl ether
3-aminopiperidine
Aralkylamine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Ether
Secondary amine
Amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
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)

Source

Exogenous

Exogenous (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	6.27	ALOGPS
logP	6.87	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.01 m³·mol⁻¹	ChemAxon
Polarizability	55.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.297	30932474
DeepCCS	[M-H]-	211.901	30932474
DeepCCS	[M-2H]-	244.785	30932474
DeepCCS	[M+Na]+	220.209	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	220.7	32859911
AllCCS	[M+Na]+	221.2	32859911
AllCCS	[M-H]-	219.6	32859911
AllCCS	[M+Na-2H]-	220.5	32859911
AllCCS	[M+HCOO]-	221.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.7652 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1607.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	231.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	534.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	503.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	507.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1171.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	548.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1029.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	192.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	304.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
maropitant	COC1=C(CNC2C3CCN(CC3)C2C(C2=CC=CC=C2)C2=CC=CC=C2)C=C(C=C1)C(C)(C)C	4086.5	Standard polar	33892256
maropitant	COC1=C(CNC2C3CCN(CC3)C2C(C2=CC=CC=C2)C2=CC=CC=C2)C=C(C=C1)C(C)(C)C	3312.2	Standard non polar	33892256
maropitant	COC1=C(CNC2C3CCN(CC3)C2C(C2=CC=CC=C2)C2=CC=CC=C2)C=C(C=C1)C(C)(C)C	3461.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
maropitant,1TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3331.3	Semi standard non polar	33892256
maropitant,1TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3324.1	Standard non polar	33892256
maropitant,1TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	4302.9	Standard polar	33892256
maropitant,1TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3532.4	Semi standard non polar	33892256
maropitant,1TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3508.3	Standard non polar	33892256
maropitant,1TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4371.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Maropitant GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-2943300000-b3fbdbc44b2068350773	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maropitant GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maropitant 10V, Positive-QTOF	splash10-014i-0000900000-5f4c535f1fbc53558346	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maropitant 20V, Positive-QTOF	splash10-014i-2654900000-32506074e950e2eca391	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maropitant 40V, Positive-QTOF	splash10-014i-1900000000-e42dd7be773e37be2fb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maropitant 10V, Negative-QTOF	splash10-014i-0030900000-2b3bd13cd0e3d0f1c421	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maropitant 20V, Negative-QTOF	splash10-014i-0001900000-f541bd6dc4dc9d2e4f6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maropitant 40V, Negative-QTOF	splash10-014i-0930600000-4059ee6ff97ab1d1cef0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11416617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maropitant

METLIN ID

Not Available

PubChem Compound

17905241

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 Maropitant (HMDB0254340)

MOL for HMDB0254340 (Maropitant)

3D MOL for HMDB0254340 (Maropitant)

3D SDF for HMDB0254340 (Maropitant)

3D-SDF for HMDB0254340 (Maropitant)

PDB for HMDB0254340 (Maropitant)

3D PDB for HMDB0254340 (Maropitant)

SMILES for HMDB0254340 (Maropitant)

INCHI for HMDB0254340 (Maropitant)

Structure for HMDB0254340 (Maropitant)

3D Structure for HMDB0254340 (Maropitant)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra