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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-05-09 20:59:27 UTC

Update Date

2022-03-07 03:17:40 UTC

HMDB ID

HMDB0060159

Secondary Accession Numbers

HMDB60159

Metabolite Identification

Common Name

Ebastine

Description

Ebastine (trade names Evastin, Kestine, Ebastel, Aleva) is a non-sedating H1 antihistamine. It does not penetrate the blood–brain barrier and thus allows an effective block of the H1 receptor in peripheral tissue without a central side effect, i. e not causing sedation or drowsiness. The basic patent for ebastine in Europe is EP-B-134124. It is often provided in micronised form, due to poor water solubility. (Wikipedia ) CYP2J2, an arachidonic acid epoxygenase, is recognized for its role in the first-pass metabolism of astemizole and ebastine. (PMID: 22328583 )

Structure

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

ebastine
  Mrv1652311101723262D          

 35 38  0  0  0  0            999 V2000
   -3.2156   -5.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -4.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -5.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -5.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -4.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -6.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END

HMDB0060159
     RDKit          3D
Ebastine
 74 77  0  0  0  0  0  0  0  0999 V2000
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 35 74  1  0
M  END

ebastine
  Mrv1652311101723262D          

 35 38  0  0  0  0            999 V2000
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060159

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3

> <INCHI_KEY>
MJJALKDDGIKVBE-UHFFFAOYSA-N

> <FORMULA>
C32H39NO2

> <MOLECULAR_WEIGHT>
469.6576

> <EXACT_MASS>
469.298079497

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.413037745369195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
6.963021436

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.450401897698235

> <JCHEM_PKA_STRONGEST_BASIC>
8.434521437507343

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
145.38100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kestin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060159
     RDKit          3D
Ebastine
 74 77  0  0  0  0  0  0  0  0999 V2000
   -9.2582   -0.8306    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537    0.3135   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5390    0.1711   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0735    1.6399    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552    0.2465    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -0.8647    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -0.9269    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    0.1381    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914    0.0639    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    0.9752    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -1.1573    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -0.6143   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.2675   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -0.3126   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -0.7765   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5236   -1.3885   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   -0.2938   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    0.8002   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    1.4170    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    2.7035    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    3.1171    2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    2.1973    3.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    0.8786    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.5139    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    0.2336   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -0.7549   -2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094   -1.2828   -2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7510   -1.5316    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8800    1.2805    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    1.3030    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3292   -0.8625    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9304   -1.7485   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3255   -0.6695    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4755    2.4510   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1279    1.7107   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -1.7389    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -1.8533    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.8979    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.5866    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.4982   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.0245   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    1.0643   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.8930    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    0.0890   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.0801   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -2.0903   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.7964   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -2.3352   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    1.3754   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    3.4901    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    4.1364    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806    2.4856    4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    0.1673    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -0.5278    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -1.1417   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -2.1038   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054   -1.1456   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655    0.7129   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    1.6085    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -0.7354    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -2.5413    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.8113    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.2111    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    2.1014    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537    2.2200   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  2  0
 35  5  1  0
 33 14  1  0
 25 20  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
M  END

HEADER    PROTEIN                                 10-NOV-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ebastine                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-NOV-17         0                                  
HETATM    1  C   UNK     0      -6.002  -9.843   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.002  -8.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.669 -10.614   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.336 -10.614   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.669  -7.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.669 -12.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.332  -9.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.666  -9.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.336 -12.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.669  -5.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.332  -8.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.332 -12.922   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.002 -10.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.003 -10.614   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.666 -12.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.332  -5.223   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.002  -7.535   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.002 -12.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.003 -12.154   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.002  -5.995   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.668  -5.223   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.665  -5.995   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.998  -5.223   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.332  -5.995   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.332  -7.535   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.669  -5.223   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.669  -3.683   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.002  -5.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.002  -2.915   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.336  -5.223   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.336  -3.683   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.669  -2.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.002  -3.687   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.441  -1.583   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.901  -1.581   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    3   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9    4   15                                                       
CONECT   10    5   16                                                       
CONECT   11    5   17                                                       
CONECT   12    6   18                                                       
CONECT   13    7   18                                                       
CONECT   14    8   19                                                       
CONECT   15    9   19                                                       
CONECT   16   10   20                                                       
CONECT   17   11   20                                                       
CONECT   18   12   13                                                       
CONECT   19   14   15                                                       
CONECT   20   16   17   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   31                                                       
CONECT   31   29   30   32                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0060159
HETATM    1  C1  UNL     1      -9.258  -0.831   0.425  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.454   0.314  -0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.539   0.171  -1.650  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.074   1.640   0.235  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.055   0.246   0.314  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.495  -0.865   0.896  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.154  -0.927   1.279  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.323   0.138   1.092  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.891   0.064   1.286  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.297   0.975   1.859  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.179  -1.157   0.733  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.416  -0.614  -0.508  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.295   0.267  -0.245  1.00  0.00           C  
HETATM   14  N1  UNL     1       1.022  -0.313  -0.020  1.00  0.00           N  
HETATM   15  C13 UNL     1       1.466  -0.777  -1.337  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.457  -1.810  -1.199  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.524  -1.389  -0.123  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.086  -0.294  -0.349  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.652   0.800  -0.584  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.217   1.417   0.669  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.201   2.704   1.037  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.785   3.117   2.245  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.400   2.197   3.077  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.422   0.879   2.695  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.845   0.514   1.528  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.107   0.234  -1.165  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.022  -0.755  -2.040  1.00  0.00           C  
HETATM   28  C25 UNL     1       7.209  -1.283  -2.549  1.00  0.00           C  
HETATM   29  C26 UNL     1       8.370  -0.724  -2.092  1.00  0.00           C  
HETATM   30  C27 UNL     1       8.462   0.304  -1.183  1.00  0.00           C  
HETATM   31  C28 UNL     1       7.203   0.804  -0.696  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.751  -1.532   1.149  1.00  0.00           C  
HETATM   33  C30 UNL     1       1.264  -1.234   0.993  1.00  0.00           C  
HETATM   34  C31 UNL     1      -4.880   1.280   0.501  1.00  0.00           C  
HETATM   35  C32 UNL     1      -6.206   1.303   0.137  1.00  0.00           C  
HETATM   36  H1  UNL     1      -9.329  -0.862   1.532  1.00  0.00           H  
HETATM   37  H2  UNL     1      -8.930  -1.748  -0.056  1.00  0.00           H  
HETATM   38  H3  UNL     1     -10.325  -0.670   0.093  1.00  0.00           H  
HETATM   39  H4  UNL     1      -9.606   0.253  -1.897  1.00  0.00           H  
HETATM   40  H5  UNL     1      -8.262  -0.887  -1.935  1.00  0.00           H  
HETATM   41  H6  UNL     1      -7.886   0.914  -2.101  1.00  0.00           H  
HETATM   42  H7  UNL     1      -8.476   2.451  -0.201  1.00  0.00           H  
HETATM   43  H8  UNL     1      -9.118   1.745   1.334  1.00  0.00           H  
HETATM   44  H9  UNL     1     -10.128   1.711  -0.126  1.00  0.00           H  
HETATM   45  H10 UNL     1      -7.154  -1.739   1.088  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.816  -1.853   1.732  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.870  -1.898   0.334  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.461  -1.587   1.399  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.240  -1.498  -1.107  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.190  -0.024  -1.091  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.146   1.064  -1.027  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.444   0.893   0.697  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.881   0.089  -1.866  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.567  -1.080  -1.954  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.979  -2.090  -2.156  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.030  -2.796  -0.803  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.189  -2.335  -0.391  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.615   1.375  -1.488  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.729   3.490   0.473  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.773   4.136   2.585  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.881   2.486   4.033  1.00  0.00           H  
HETATM   62  H27 UNL     1       6.901   0.167   3.319  1.00  0.00           H  
HETATM   63  H28 UNL     1       5.872  -0.528   1.251  1.00  0.00           H  
HETATM   64  H29 UNL     1       5.048  -1.142  -2.364  1.00  0.00           H  
HETATM   65  H30 UNL     1       7.151  -2.104  -3.278  1.00  0.00           H  
HETATM   66  H31 UNL     1       9.305  -1.146  -2.482  1.00  0.00           H  
HETATM   67  H32 UNL     1       9.366   0.713  -0.822  1.00  0.00           H  
HETATM   68  H33 UNL     1       7.333   1.608   0.015  1.00  0.00           H  
HETATM   69  H34 UNL     1       3.075  -0.735   1.895  1.00  0.00           H  
HETATM   70  H35 UNL     1       2.918  -2.541   1.517  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.847  -0.811   1.973  1.00  0.00           H  
HETATM   72  H37 UNL     1       0.712  -2.211   0.875  1.00  0.00           H  
HETATM   73  H38 UNL     1      -4.182   2.101   0.362  1.00  0.00           H  
HETATM   74  H39 UNL     1      -6.554   2.220  -0.323  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4    5
CONECT    3   39   40   41
CONECT    4   42   43   44
CONECT    5    6    6   35
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   33
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   32   57
CONECT   18   19
CONECT   19   20   26   58
CONECT   20   21   21   25
CONECT   21   22   59
CONECT   22   23   23   60
CONECT   23   24   61
CONECT   24   25   25   62
CONECT   25   63
CONECT   26   27   27   31
CONECT   27   28   64
CONECT   28   29   29   65
CONECT   29   30   66
CONECT   30   31   31   67
CONECT   31   68
CONECT   32   33   69   70
CONECT   33   71   72
CONECT   34   35   35   73
CONECT   35   74
END

HMDB0060159
     RDKit          3D
Ebastine
 74 77  0  0  0  0  0  0  0  0999 V2000
   -9.2582   -0.8306    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537    0.3135   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5390    0.1711   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0735    1.6399    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552    0.2465    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -0.8647    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -0.9269    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    0.1381    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914    0.0639    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    0.9752    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -1.1573    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -0.6143   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.2675   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -0.3126   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -0.7765   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -1.8096   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -1.3885   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   -0.2938   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    0.8002   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    1.4170    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    2.7035    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    3.1171    2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    2.1973    3.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    0.8786    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.5139    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    0.2336   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -0.7549   -2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094   -1.2828   -2.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -0.7235   -2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    0.3039   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    0.8045   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -1.5316    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.2337    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    1.2805    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    1.3030    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3292   -0.8625    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9304   -1.7485   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3255   -0.6695    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6058    0.2535   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2623   -0.8867   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8865    0.9141   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4755    2.4510   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1183    1.7454    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1279    1.7107   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -1.7389    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -1.8533    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.8979    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.5866    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.4982   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.0245   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    1.0643   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.8930    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    0.0890   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.0801   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -2.0903   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.7964   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -2.3352   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    1.3754   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    3.4901    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    4.1364    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806    2.4856    4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    0.1673    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -0.5278    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -1.1417   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -2.1038   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054   -1.1456   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655    0.7129   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    1.6085    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -0.7354    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -2.5413    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -0.8113    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.2111    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    2.1014    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537    2.2200   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  2  0
 35  5  1  0
 33 14  1  0
 25 20  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kestine	Kegg
Kestin	HMDB
4-Diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine	HMDB
Bactil	HMDB
Busidril	HMDB
Ebastel	HMDB
Evastel	HMDB
LAS W-090	HMDB
1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone	HMDB
Aleva	HMDB
Bastel	HMDB
Ebastin	HMDB
Ebatrol	HMDB
Erostin	HMDB
Evastin	HMDB
LAS-W 090	HMDB
RP 64305	HMDB
Ebastine	SMPDB

Chemical Formula

C₃₂H₃₉NO₂

Average Molecular Weight

469.6576

Monoisotopic Molecular Weight

469.298079497

IUPAC Name

1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

Traditional Name

kestin

CAS Registry Number

90729-43-4

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3

InChI Key

MJJALKDDGIKVBE-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
Alkyl-phenylketone
Butyrophenone
Phenylbutylamine
Benzylether
Phenylketone
Phenylpropane
Benzoyl
Aryl alkyl ketone
Aryl ketone
Gamma-aminoketone
Piperidine
Ketone
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 32966057)

Excreta

Urine (PMID: 32966057)

Cellular substructure

Membrane (HMDB: HMDB0060159)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Ebastine H1-Antihistamine Action (PathBank: SMP0060204)

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
Water Solubility	6.5e-05 g/L	ALOGPS
logP	6.89	ALOGPS
logP	6.96	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.38 m³·mol⁻¹	ChemAxon
Polarizability	55.41 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	212.485	31661259
DarkChem	[M-H]-	205.017	31661259
DeepCCS	[M+H]+	210.031	30932474
DeepCCS	[M-H]-	207.673	30932474
DeepCCS	[M-2H]-	240.558	30932474
DeepCCS	[M+Na]+	216.124	30932474
AllCCS	[M+H]+	223.2	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	224.9	32859911
AllCCS	[M+Na]+	225.4	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ebastine	CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1	4418.2	Standard polar	33892256
Ebastine	CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1	3526.4	Standard non polar	33892256
Ebastine	CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1	3751.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ebastine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1941000000-bcc59998a2c37520b0d8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ebastine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine LC-ESI-QFT , positive-QTOF	splash10-0gi0-0930400000-a3b7001dd8bec489cf92	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine 20V, Positive-QTOF	splash10-00di-0100900000-8cfcd306e418b8c87cff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine 10V, Positive-QTOF	splash10-00di-0000900000-df385226323e9fac05b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine 30V, Positive-QTOF	splash10-0gi0-0970600000-3ef3f7d6597ce1f3ff25	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine 40V, Positive-QTOF	splash10-0uxr-0970000000-f4aa490a91255a25791f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine 50V, Positive-QTOF	splash10-0i00-0940000000-d3846e501976868bfb26	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine 30V, Positive-QTOF	splash10-0gi0-0970600000-d27d23cebfd737c49a85	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine 40V, Positive-QTOF	splash10-0uxr-0970000000-6af0ad480149b5206e3d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ebastine 35V, Positive-QTOF	splash10-0gi0-0930400000-aaca6e84e4e592528ccf	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 10V, Positive-QTOF	splash10-00di-0130900000-d87c3180806d2efe676e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 20V, Positive-QTOF	splash10-0gi9-0983500000-a76fa5e83260410a5814	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 40V, Positive-QTOF	splash10-0gb9-3940000000-492eb62bc79baf0463e4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 10V, Negative-QTOF	splash10-014i-0110900000-6ae36965d1edc6b0f2aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 20V, Negative-QTOF	splash10-0159-0622900000-e92cb58fb2500c21490f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 40V, Negative-QTOF	splash10-003r-6910000000-b7147b6ba5db0334baab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 10V, Positive-QTOF	splash10-00di-0410900000-53a27b3377cea99a3c58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 20V, Positive-QTOF	splash10-014i-1901500000-374d7d5deda91df7aeea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 40V, Positive-QTOF	splash10-016r-2921000000-616aaa77bba790bae415	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 10V, Negative-QTOF	splash10-014i-0000900000-071cfcbf8847a4105387	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 20V, Negative-QTOF	splash10-014i-0340900000-bc837b734ba5a5f73027	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebastine 40V, Negative-QTOF	splash10-0a59-1920100000-f2a43ed6381522260120	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Ebastine H1-Antihistamine Action		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11742

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ebastine

METLIN ID

Not Available

PubChem Compound

3191

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

EBASTINE

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Lee CA, Jones JP 3rd, Katayama J, Kaspera R, Jiang Y, Freiwald S, Smith E, Walker GS, Totah RA: Identifying a selective substrate and inhibitor pair for the evaluation of CYP2J2 activity. Drug Metab Dispos. 2012 May;40(5):943-51. doi: 10.1124/dmd.111.043505. Epub 2012 Feb 10. [PubMed:22328583 ]

Showing metabocard for Ebastine (HMDB0060159)

MOL for HMDB0060159 (Ebastine)

3D MOL for HMDB0060159 (Ebastine)

3D SDF for HMDB0060159 (Ebastine)

3D-SDF for HMDB0060159 (Ebastine)

PDB for HMDB0060159 (Ebastine)

3D PDB for HMDB0060159 (Ebastine)

SMILES for HMDB0060159 (Ebastine)

INCHI for HMDB0060159 (Ebastine)

Structure for HMDB0060159 (Ebastine)

3D Structure for HMDB0060159 (Ebastine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra