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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:55:38 UTC

Update Date

2022-03-07 02:57:15 UTC

HMDB ID

HMDB0042042

Secondary Accession Numbers

HMDB42042

Metabolite Identification

Common Name

Tiropramide

Description

Tiropramide belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Tiropramide.

Structure

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

  Mrv0541 09131211552D          

 34 35  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
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 32 27  1  0  0  0  0
 33 28  2  0  0  0  0
 34 21  1  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0042042
     RDKit          3D
Tiropramide
 75 76  0  0  0  0  0  0  0  0999 V2000
   -5.2557    2.2876   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    3.4704   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 09131211552D          

 34 35  0  0  0  0            999 V2000
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    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0042042

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)N=C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)

> <INCHI_KEY>
FDBWMYOFXWMGEY-UHFFFAOYSA-N

> <FORMULA>
C28H41N3O3

> <MOLECULAR_WEIGHT>
467.6434

> <EXACT_MASS>
467.314792193

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.62354201401437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{4-[2-(diethylamino)ethoxy]phenyl}-1-(dipropylcarbamoyl)ethyl)benzenecarboximidic acid

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.92844928605015

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.418346292198844

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.413498540273574

> <JCHEM_PKA_STRONGEST_BASIC>
9.377307039595884

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
139.8926

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maiorad

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042042
     RDKit          3D
Tiropramide
 75 76  0  0  0  0  0  0  0  0999 V2000
   -5.2557    2.2876   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    3.4704   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    3.1970   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    2.4674   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    3.1294    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    3.2287    2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    4.0118    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.0552   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.4973    0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    0.1444   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.0865   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.3915   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.4714   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.0269   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -1.3642    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -1.9240    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -1.4432    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -0.6054    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -0.0831    1.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    0.7326    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    1.9861    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595   -1.1354    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865   -0.4827    2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.2031   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -1.7427   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -1.2295   -0.9361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.9435   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.4480   -2.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   -3.2949   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -3.8076    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -5.0815    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -5.9104   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -5.4083   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -4.1271   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    1.7713   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    2.6681   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    1.5242   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    4.2745   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186    3.8962   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    4.2276   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    2.7493   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    4.1618    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    2.6119    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    3.7674    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    2.2260    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    4.4461    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    4.9142    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    3.3777    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.4267   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   -0.6278   -3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.1056   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    1.5569   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.6787    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.8436    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -2.3285    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.2585    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.2109   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    0.1982   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    1.0250    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    1.7989   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.1943    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589    2.8839    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -1.9036    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -1.6327    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -0.3657    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    0.5229    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191   -1.0811    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -3.2762   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -2.4608   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   -1.3543   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -3.1427    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -5.4644    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -6.9191    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -6.0533   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910   -3.7142   -2.3337 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  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  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
 15 24  1  0
 24 25  2  0
 10 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25 12  1  0
 34 29  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       4.001  16.170   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1   18                                                       
CONECT    6    2   19                                                       
CONECT    7    3   30                                                       
CONECT    8    4   30                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   24                                                       
CONECT   13   11   24                                                       
CONECT   14   16   23                                                       
CONECT   15   17   23                                                       
CONECT   16   14   25                                                       
CONECT   17   15   25                                                       
CONECT   18    5   31                                                       
CONECT   19    6   31                                                       
CONECT   20   21   30                                                       
CONECT   21   20   34                                                       
CONECT   22   23   26                                                       
CONECT   23   14   15   22                                                  
CONECT   24   12   13   27                                                  
CONECT   25   16   17   34                                                  
CONECT   26   22   28   29                                                  
CONECT   27   24   29   32                                                  
CONECT   28   26   31   33                                                  
CONECT   29   26   27                                                       
CONECT   30    7    8   20                                                  
CONECT   31   18   19   28                                                  
CONECT   32   27                                                            
CONECT   33   28                                                            
CONECT   34   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0042042
HETATM    1  C1  UNL     1      -5.256   2.288  -1.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.344   3.470  -1.568  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.898   3.197  -1.394  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.454   2.467  -0.258  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.033   3.129   0.950  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.986   3.229   2.068  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.204   4.012   1.724  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.296   1.055  -0.277  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.982   0.497   0.848  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.438   0.144  -1.409  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.156   0.086  -2.271  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.004  -0.392  -1.471  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.821   0.471  -0.786  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.895  -0.027  -0.056  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.205  -1.364   0.029  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.237  -1.924   0.716  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.267  -1.443   1.478  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.210  -0.605   0.695  1.00  0.00           C  
HETATM   19  N2  UNL     1       6.315  -0.083   1.477  1.00  0.00           N  
HETATM   20  C16 UNL     1       7.195   0.733   0.661  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.403   1.986   0.285  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.059  -1.135   2.134  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.187  -0.483   2.917  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.330  -2.203  -0.695  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.269  -1.743  -1.418  1.00  0.00           C  
HETATM   26  N3  UNL     1      -2.690  -1.230  -0.936  1.00  0.00           N  
HETATM   27  C22 UNL     1      -3.605  -1.943  -1.473  1.00  0.00           C  
HETATM   28  O3  UNL     1      -4.381  -1.448  -2.508  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.830  -3.295  -0.986  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.065  -3.808   0.051  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.268  -5.081   0.514  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.233  -5.910  -0.021  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.998  -5.408  -1.053  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.798  -4.127  -1.523  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.161   1.771  -2.593  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.297   2.668  -1.554  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.047   1.524  -0.827  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.786   4.274  -0.982  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.419   3.896  -2.651  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.391   4.228  -1.430  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.524   2.749  -2.365  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.633   4.162   0.674  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.104   2.612   1.343  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.504   3.767   2.943  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.233   2.226   2.506  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.682   4.446   2.663  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.970   4.914   1.124  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.953   3.378   1.228  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.248   0.427  -2.064  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.382  -0.628  -3.078  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.938   1.106  -2.585  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.631   1.557  -0.813  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.503   0.679   0.485  1.00  0.00           H  
HETATM   54  H20 UNL     1       3.785  -0.844   2.321  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.774  -2.328   1.949  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.706   0.258   0.259  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.575  -1.211  -0.168  1.00  0.00           H  
HETATM   58  H24 UNL     1       7.567   0.198  -0.227  1.00  0.00           H  
HETATM   59  H25 UNL     1       8.067   1.025   1.267  1.00  0.00           H  
HETATM   60  H26 UNL     1       5.923   1.799  -0.684  1.00  0.00           H  
HETATM   61  H27 UNL     1       5.595   2.194   1.027  1.00  0.00           H  
HETATM   62  H28 UNL     1       7.059   2.884   0.299  1.00  0.00           H  
HETATM   63  H29 UNL     1       7.454  -1.904   1.466  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.423  -1.633   2.894  1.00  0.00           H  
HETATM   65  H31 UNL     1       9.113  -0.366   2.308  1.00  0.00           H  
HETATM   66  H32 UNL     1       7.917   0.523   3.287  1.00  0.00           H  
HETATM   67  H33 UNL     1       8.419  -1.081   3.845  1.00  0.00           H  
HETATM   68  H34 UNL     1       1.556  -3.276  -0.641  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.373  -2.461  -1.961  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.399  -1.354  -2.429  1.00  0.00           H  
HETATM   71  H37 UNL     1      -2.300  -3.143   0.471  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.667  -5.464   1.317  1.00  0.00           H  
HETATM   73  H39 UNL     1      -4.380  -6.919   0.360  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.767  -6.053  -1.488  1.00  0.00           H  
HETATM   75  H41 UNL     1      -5.391  -3.714  -2.334  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5    8
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7   46   47   48
CONECT    8    9    9   10
CONECT   10   11   26   49
CONECT   11   12   50   51
CONECT   12   13   13   25
CONECT   13   14   52
CONECT   14   15   15   53
CONECT   15   16   24
CONECT   16   17
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   22
CONECT   20   21   58   59
CONECT   21   60   61   62
CONECT   22   23   63   64
CONECT   23   65   66   67
CONECT   24   25   25   68
CONECT   25   69
CONECT   26   27   27
CONECT   27   28   29
CONECT   28   70
CONECT   29   30   30   34
CONECT   30   31   71
CONECT   31   32   32   72
CONECT   32   33   73
CONECT   33   34   34   74
CONECT   34   75
END

HMDB0042042
     RDKit          3D
Tiropramide
 75 76  0  0  0  0  0  0  0  0999 V2000
   -5.2557    2.2876   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    3.4704   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    3.1970   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    2.4674   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    3.1294    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    3.2287    2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    4.0118    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.0552   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.4973    0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    0.1444   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.0865   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.3915   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.4714   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.0269   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -1.3642    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -1.9240    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -1.4432    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -0.6054    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -0.0831    1.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    0.7326    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    1.9861    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595   -1.1354    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865   -0.4827    2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.2031   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -1.7427   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -1.2295   -0.9361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.9435   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.4480   -2.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   -3.2949   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -3.8076    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -5.0815    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -5.9104   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -5.4083   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -4.1271   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    1.7713   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    2.6681   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    1.5242   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862    4.2745   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186    3.8962   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    4.2276   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    2.7493   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    4.1618    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    2.6119    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    3.7674    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    2.2260    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    4.4461    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    4.9142    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    3.3777    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.4267   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   -0.6278   -3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.1056   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    1.5569   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.6787    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.8436    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -2.3285    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.2585    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.2109   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    0.1982   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    1.0250    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    1.7989   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.1943    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589    2.8839    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -1.9036    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -1.6327    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -0.3657    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    0.5229    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191   -1.0811    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -3.2762   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -2.4608   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   -1.3543   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001   -3.1427    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -5.4644    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -6.9191    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -6.0533   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910   -3.7142   -2.3337 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  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  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
 15 24  1  0
 24 25  2  0
 10 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25 12  1  0
 34 29  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₁N₃O₃

Average Molecular Weight

467.6434

Monoisotopic Molecular Weight

467.314792193

IUPAC Name

N-(2-{4-[2-(diethylamino)ethoxy]phenyl}-1-(dipropylcarbamoyl)ethyl)benzenecarboximidic acid

Traditional Name

maiorad

CAS Registry Number

55837-29-1

SMILES

CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)N=C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)

InChI Key

FDBWMYOFXWMGEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
Secondary carboxylic acid amide
Ether
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0042042)

Source

Exogenous

Exogenous (HMDB: HMDB0042042)

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
Water Solubility	0.004 g/L	ALOGPS
logP	5.28	ALOGPS
logP	4.93	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	139.89 m³·mol⁻¹	ChemAxon
Polarizability	54.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.654	31661259
DarkChem	[M-H]-	205.733	31661259
DeepCCS	[M+H]+	218.326	30932474
DeepCCS	[M-H]-	215.968	30932474
DeepCCS	[M-2H]-	249.885	30932474
DeepCCS	[M+Na]+	225.419	30932474
AllCCS	[M+H]+	218.7	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	220.4	32859911
AllCCS	[M+Na]+	220.9	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tiropramide	CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)N=C(O)C1=CC=CC=C1	4296.2	Standard polar	33892256
Tiropramide	CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)N=C(O)C1=CC=CC=C1	3330.3	Standard non polar	33892256
Tiropramide	CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)N=C(O)C1=CC=CC=C1	3412.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tiropramide,1TMS,isomer #1	CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)N=C(O[Si](C)(C)C)C1=CC=CC=C1	3524.6	Semi standard non polar	33892256
Tiropramide,1TBDMS,isomer #1	CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3721.4	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 - Tiropramide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9462500000-381cb9df8566d91a13a2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiropramide GC-MS (1 TMS) - 70eV, Positive	splash10-01w0-9232350000-011ec17a6db8dbb08031	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiropramide 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 - Tiropramide 10V, Positive-QTOF	splash10-0gb9-3505900000-d5675f92e4d81719f69d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 20V, Positive-QTOF	splash10-0zg0-4913000000-795fd6ebfd61ba689cda	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 40V, Positive-QTOF	splash10-0006-9310000000-adce3363b7de36e24af3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 10V, Negative-QTOF	splash10-014i-1123900000-efa3f63f8b48db2ef399	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 20V, Negative-QTOF	splash10-0v4i-4958400000-0eb866a60c61b927b60a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 40V, Negative-QTOF	splash10-05i3-9514000000-cff52b353a0015b89fe7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 10V, Positive-QTOF	splash10-0gb9-0401900000-c513a541c724122f59f3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 20V, Positive-QTOF	splash10-0uki-9814300000-a09ee1b7941a7da32a81	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 40V, Positive-QTOF	splash10-0udi-9510000000-f00b132abc1d1d7a1ee2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 10V, Negative-QTOF	splash10-014i-0044900000-1eb53d997e71999201f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 20V, Negative-QTOF	splash10-030c-3489100000-f2fcf1ad0e46c9610117	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiropramide 40V, Negative-QTOF	splash10-00n3-2195000000-597671429d3a00981baf	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13091

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

38541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tiropramide

METLIN ID

Not Available

PubChem Compound

42262

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

Not Available

Showing metabocard for Tiropramide (HMDB0042042)

MOL for HMDB0042042 (Tiropramide)

3D MOL for HMDB0042042 (Tiropramide)

3D SDF for HMDB0042042 (Tiropramide)

3D-SDF for HMDB0042042 (Tiropramide)

PDB for HMDB0042042 (Tiropramide)

3D PDB for HMDB0042042 (Tiropramide)

SMILES for HMDB0042042 (Tiropramide)

INCHI for HMDB0042042 (Tiropramide)

Structure for HMDB0042042 (Tiropramide)

3D Structure for HMDB0042042 (Tiropramide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra