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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (10) Show 10 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:50 UTC

HMDB ID

HMDB0015054

Secondary Accession Numbers

HMDB15054

Metabolite Identification

Common Name

Almotriptan

Description

Almotriptan is a triptan drug for the treatment of migraine headaches. Almotriptan is in a class of medications called selective serotonin receptor agonists. It works by narrowing blood vessels in the brain, stopping pain signals from being sent to the brain, and stopping the release of certain natural substances that cause pain, nausea, and other symptoms of migraine. Almotriptan does not prevent migraine attacks.

Structure

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

HMDB0015054
     RDKit          3D
Almotriptan
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.9250    2.9709   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.7245   -0.7402 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    1.3477   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.6438    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.5988   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -1.7778   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -2.8229    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -3.6458    1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -3.1544    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -3.5913    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -2.8502    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.6554    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.8718   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    0.2886    1.0696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3620    1.1952    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -0.5034    2.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.2160    0.7258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    2.0139   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012    2.3399   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    1.3470   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    0.4629    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.2480   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.9701    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.6094   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    3.5016   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.8464    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    0.7152   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.7927   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    2.2860   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    0.9042    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.5208    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -0.8353   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.4329   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -2.9311    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.5423    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -4.5166    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -3.1692    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -1.5807   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -0.2986   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    2.9587   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    1.5107   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    3.3460   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    2.3320   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    1.8079    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5102    0.7629   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    0.3370    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -0.4719   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.3133   -0.7242 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23  6  1  0
 23  9  1  0
 21 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
M  END

918
  Mrv0541 02231215062D          

 23 25  0  0  0  0            999 V2000
    3.6703   -0.5207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015054

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

> <INCHI_KEY>
WKEMJKQOLOHJLZ-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O2S

> <MOLECULAR_WEIGHT>
335.464

> <EXACT_MASS>
335.166747749

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00585179084725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5233823820000005

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.136012780155003

> <JCHEM_PKA_STRONGEST_BASIC>
9.545771606171147

> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004

> <JCHEM_REFRACTIVITY>
94.52189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
almotriptan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015054
     RDKit          3D
Almotriptan
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.9250    2.9709   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.7245   -0.7402 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    1.3477   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.6438    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.5988   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -1.7778   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -2.8229    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -3.6458    1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -3.1544    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -3.5913    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -2.8502    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.6554    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.8718   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    0.2886    1.0696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3620    1.1952    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -0.5034    2.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.2160    0.7258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    2.0139   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012    2.3399   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    1.3470   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    0.4629    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.2480   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.9701    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.6094   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    3.5016   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.8464    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    0.7152   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.7927   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    2.2860   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    0.9042    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.5208    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -0.8353   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.4329   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -2.9311    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.5423    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -4.5166    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -3.1692    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -1.5807   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -0.2986   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    2.9587   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    1.5107   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    3.3460   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    2.3320   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    1.8079    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5102    0.7629   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    0.3370    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -0.4719   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.3133   -0.7242 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23  6  1  0
 23  9  1  0
 21 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 918                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       6.851  -0.972   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       7.621  -2.306   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.081   0.362   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.517  -1.742   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      13.643  -2.981   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      16.107   2.743   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.356  -3.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.111  -1.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850  -3.594   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -2.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.185  -0.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.519  -0.972   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.186  -0.972   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.852  -0.202   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.643  -0.503   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.186  -2.512   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.519  -2.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.122   0.961   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.852  -3.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.542  -1.742   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.628   1.279   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.079   3.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.614   3.060   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   11                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    7    8                                                  
CONECT    5   16   20                                                       
CONECT    6   21   22   23                                                  
CONECT    7    4    9                                                       
CONECT    8    4   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    1   12                                                       
CONECT   12   11   14   17                                                  
CONECT   13   14   15   16                                                  
CONECT   14   12   13                                                       
CONECT   15   13   18   20                                                  
CONECT   16    5   13   19                                                  
CONECT   17   12   19                                                       
CONECT   18   15   21                                                       
CONECT   19   16   17                                                       
CONECT   20    5   15                                                       
CONECT   21    6   18                                                       
CONECT   22    6                                                            
CONECT   23    6                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0015054
HETATM    1  C1  UNL     1       3.925   2.971  -0.033  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.897   1.725  -0.740  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.269   1.348  -1.071  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.341   0.644   0.091  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.370  -0.599  -0.780  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.832  -1.778  -0.057  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.541  -2.823   0.493  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.630  -3.646   1.038  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.374  -3.154   0.849  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.118  -3.591   1.198  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.985  -2.850   0.854  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.906  -1.655   0.157  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.119  -0.872  -0.201  1.00  0.00           C  
HETATM   14  S1  UNL     1      -2.527   0.289   1.070  1.00  0.00           S  
HETATM   15  O1  UNL     1      -1.362   1.195   1.347  1.00  0.00           O  
HETATM   16  O2  UNL     1      -2.778  -0.503   2.332  1.00  0.00           O  
HETATM   17  N3  UNL     1      -3.899   1.216   0.726  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.708   2.014  -0.470  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.101   2.340  -0.968  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.019   1.347  -0.317  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.104   0.463   0.536  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.368  -1.248  -0.176  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.484  -1.970   0.156  1.00  0.00           C  
HETATM   24  H1  UNL     1       3.110   3.609  -0.448  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.869   3.502  -0.286  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.783   2.846   1.056  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.662   0.715  -0.241  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.302   0.793  -2.032  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.851   2.286  -1.176  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.314   0.904   0.353  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.930   0.521   1.009  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.382  -0.835  -1.134  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.707  -0.433  -1.654  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.625  -2.931   0.474  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.836  -4.542   1.541  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.002  -4.517   1.741  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.996  -3.169   1.116  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.913  -1.581  -0.418  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.885  -0.299  -1.126  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.198   2.959  -0.192  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.091   1.511  -1.230  1.00  0.00           H  
HETATM   42  H19 UNL     1      -5.391   3.346  -0.598  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.118   2.332  -2.058  1.00  0.00           H  
HETATM   44  H21 UNL     1      -6.818   1.808   0.290  1.00  0.00           H  
HETATM   45  H22 UNL     1      -6.510   0.763  -1.121  1.00  0.00           H  
HETATM   46  H23 UNL     1      -5.587   0.337   1.517  1.00  0.00           H  
HETATM   47  H24 UNL     1      -4.970  -0.472  -0.027  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.464  -0.313  -0.724  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7   23
CONECT    7    8   34
CONECT    8    9   35
CONECT    9   10   10   23
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   22
CONECT   13   14   38   39
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   18   21
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   46   47
CONECT   22   23   23   48
END

HMDB0015054
     RDKit          3D
Almotriptan
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.9250    2.9709   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.7245   -0.7402 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    1.3477   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.6438    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.5988   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -1.7778   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -2.8229    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -3.6458    1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -3.1544    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -3.5913    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -2.8502    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.6554    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.8718   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    0.2886    1.0696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3620    1.1952    1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -0.5034    2.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.2160    0.7258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    2.0139   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012    2.3399   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    1.3470   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    0.4629    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.2480   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.9701    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.6094   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    3.5016   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    2.8464    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    0.7152   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.7927   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    2.2860   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    0.9042    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.5208    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -0.8353   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.4329   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -2.9311    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.5423    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -4.5166    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -3.1692    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -1.5807   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -0.2986   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    2.9587   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    1.5107   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    3.3460   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    2.3320   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    1.8079    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5102    0.7629   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    0.3370    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -0.4719   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.3133   -0.7242 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23  6  1  0
 23  9  1  0
 21 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine	ChEBI
1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulphonyl)pyrrolidine	Generator
Almogran	HMDB
Almotriptan malate	HMDB
Axert	HMDB

Chemical Formula

C₁₇H₂₅N₃O₂S

Average Molecular Weight

335.464

Monoisotopic Molecular Weight

335.166747749

IUPAC Name

dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

Traditional Name

almotriptan

CAS Registry Number

181183-52-8

SMILES

CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

InChI Identifier

InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

InChI Key

WKEMJKQOLOHJLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
Aralkylamine
Substituted pyrrole
Organic sulfonic acid amide
Benzenoid
Organosulfonic acid amide
Pyrrole
Pyrrolidine
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amine (CHEBI:520985 )
sulfonamide (CHEBI:520985 )
indoles (CHEBI:520985 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.12 g/L	Not Available
LogP	1.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	175.8	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.04	ALOGPS
logP	1.52	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	17.14	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.52 m³·mol⁻¹	ChemAxon
Polarizability	37.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	178.364	31661259
DarkChem	[M-H]-	177.27	31661259
DeepCCS	[M+H]+	178.278	30932474
DeepCCS	[M-H]-	175.92	30932474
DeepCCS	[M-2H]-	208.805	30932474
DeepCCS	[M+Na]+	184.371	30932474
AllCCS	[M+H]+	179.2	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	180.1	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.3 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2301 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	75.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	938.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	303.1 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	323.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	758.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	749.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	214.4 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	1161.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	644.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.1 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	47.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Almotriptan	CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2	4613.7	Standard polar	33892256
Almotriptan	CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2	3041.8	Standard non polar	33892256
Almotriptan	CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2	3047.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Almotriptan,1TMS,isomer #1	CN(C)CCC1=CN([Si](C)(C)C)C2=CC=C(CS(=O)(=O)N3CCCC3)C=C12	2939.2	Semi standard non polar	33892256
Almotriptan,1TMS,isomer #1	CN(C)CCC1=CN([Si](C)(C)C)C2=CC=C(CS(=O)(=O)N3CCCC3)C=C12	2923.9	Standard non polar	33892256
Almotriptan,1TMS,isomer #1	CN(C)CCC1=CN([Si](C)(C)C)C2=CC=C(CS(=O)(=O)N3CCCC3)C=C12	4011.5	Standard polar	33892256
Almotriptan,1TBDMS,isomer #1	CN(C)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CS(=O)(=O)N3CCCC3)C=C12	3136.4	Semi standard non polar	33892256
Almotriptan,1TBDMS,isomer #1	CN(C)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CS(=O)(=O)N3CCCC3)C=C12	3209.6	Standard non polar	33892256
Almotriptan,1TBDMS,isomer #1	CN(C)CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CS(=O)(=O)N3CCCC3)C=C12	4021.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Almotriptan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9120000000-8636aefe6f44933ba51b	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Almotriptan 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 - Almotriptan 10V, Positive-QTOF	splash10-000i-2169000000-911884b25f81ab3a7184	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 20V, Positive-QTOF	splash10-00di-8691000000-449e57d16a963ed1b74e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 40V, Positive-QTOF	splash10-00dl-9510000000-6004be92a59ee97c688d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 10V, Negative-QTOF	splash10-001i-1926000000-1904ba0b8d011df20b74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 20V, Negative-QTOF	splash10-001i-3931000000-ce8a83db474ffb7c1720	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 40V, Negative-QTOF	splash10-03di-9210000000-cd68178eac1c4d05f3f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 10V, Positive-QTOF	splash10-000i-0019000000-946584fd7a8aeaa09963	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 20V, Positive-QTOF	splash10-0006-1695000000-9e83c6cf357b6d2f2b99	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 40V, Positive-QTOF	splash10-0ab9-9410000000-4ebc2e87bfec77e89c93	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 10V, Negative-QTOF	splash10-001i-0903000000-b62a8e072289815a1db0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 20V, Negative-QTOF	splash10-001i-2529000000-c131caf01f261a061ede	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Almotriptan 40V, Negative-QTOF	splash10-03di-3792000000-25e1db8e7ba47860dbf0	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00918	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00918	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00918

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Almotriptan

METLIN ID

Not Available

PubChem Compound

123606

PDB ID

Not Available

ChEBI ID

520985

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

Enzymes

Enzyme Details

1. Amine oxidase [flavin-containing] A

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOA preferentially oxidizes biogenic amines such as 5-hydroxytryptamine (5-HT), norepinephrine and epinephrine.
Gene Name:: MAOA
Uniprot ID:: P21397
Molecular weight:: 59681.27

References

McEnroe JD, Fleishaker JC: Clinical pharmacokinetics of almotriptan, a serotonin 5-HT(1B/1D) receptor agonist for the treatment of migraine. Clin Pharmacokinet. 2005;44(3):237-46. [PubMed:15762767 ]
Gras J, Llenas J, Jansat JM, Jauregui J, Cabarrocas X, Palacios JM: Almotriptan, a new anti-migraine agent: a review. CNS Drug Rev. 2002 Fall;8(3):217-34. [PubMed:12353056 ]
Salva M, Jansat JM, Martinez-Tobed A, Palacios JM: Identification of the human liver enzymes involved in the metabolism of the antimigraine agent almotriptan. Drug Metab Dispos. 2003 Apr;31(4):404-11. [PubMed:12642466 ]

Enzyme Details

2. Dimethylaniline monooxygenase [N-oxide-forming] 3

General function:: Involved in flavin-containing monooxygenase activity
Specific function:: Involved in the oxidative metabolism of a variety of xenobiotics such as drugs and pesticides. It N-oxygenates primary aliphatic alkylamines as well as secondary and tertiary amines. Plays an important role in the metabolism of trimethylamine (TMA), via the production of TMA N-oxide (TMAO). Is also able to perform S-oxidation when acting on sulfide compounds.
Gene Name:: FMO3
Uniprot ID:: P31513
Molecular weight:: 60032.975

References

Salva M, Jansat JM, Martinez-Tobed A, Palacios JM: Identification of the human liver enzymes involved in the metabolism of the antimigraine agent almotriptan. Drug Metab Dispos. 2003 Apr;31(4):404-11. [PubMed:12642466 ]

Enzyme Details

3. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Salva M, Jansat JM, Martinez-Tobed A, Palacios JM: Identification of the human liver enzymes involved in the metabolism of the antimigraine agent almotriptan. Drug Metab Dispos. 2003 Apr;31(4):404-11. [PubMed:12642466 ]
McEnroe JD, Fleishaker JC: Clinical pharmacokinetics of almotriptan, a serotonin 5-HT(1B/1D) receptor agonist for the treatment of migraine. Clin Pharmacokinet. 2005;44(3):237-46. [PubMed:15762767 ]

Enzyme Details

4. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Salva M, Jansat JM, Martinez-Tobed A, Palacios JM: Identification of the human liver enzymes involved in the metabolism of the antimigraine agent almotriptan. Drug Metab Dispos. 2003 Apr;31(4):404-11. [PubMed:12642466 ]

Enzyme Details

5. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Salva M, Jansat JM, Martinez-Tobed A, Palacios JM: Identification of the human liver enzymes involved in the metabolism of the antimigraine agent almotriptan. Drug Metab Dispos. 2003 Apr;31(4):404-11. [PubMed:12642466 ]

Enzyme Details

6. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
McEnroe JD, Fleishaker JC: Clinical pharmacokinetics of almotriptan, a serotonin 5-HT(1B/1D) receptor agonist for the treatment of migraine. Clin Pharmacokinet. 2005;44(3):237-46. [PubMed:15762767 ]

Enzyme Details

7. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Salva M, Jansat JM, Martinez-Tobed A, Palacios JM: Identification of the human liver enzymes involved in the metabolism of the antimigraine agent almotriptan. Drug Metab Dispos. 2003 Apr;31(4):404-11. [PubMed:12642466 ]

Enzyme Details

8. Cytochrome P450 2C8

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:: CYP2C8
Uniprot ID:: P10632
Molecular weight:: 55824.275

References

Salva M, Jansat JM, Martinez-Tobed A, Palacios JM: Identification of the human liver enzymes involved in the metabolism of the antimigraine agent almotriptan. Drug Metab Dispos. 2003 Apr;31(4):404-11. [PubMed:12642466 ]

Enzyme Details

9. 5-hydroxytryptamine receptor 1B

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:: HTR1B
Uniprot ID:: P28222
Molecular weight:: 43567.5

References

Napier C, Stewart M, Melrose H, Hopkins B, McHarg A, Wallis R: Characterisation of the 5-HT receptor binding profile of eletriptan and kinetics of [3H]eletriptan binding at human 5-HT1B and 5-HT1D receptors. Eur J Pharmacol. 1999 Mar 5;368(2-3):259-68. [PubMed:10193663 ]
Fleishaker JC, Sisson TA, Carel BJ, Azie NE: Pharmacokinetic interaction between verapamil and almotriptan in healthy volunteers. Clin Pharmacol Ther. 2000 May;67(5):498-503. [PubMed:10824628 ]
van den Broek RW, MaassenVanDenBrink A, de Vries R, Bogers AJ, Stegmann AP, Avezaat CJ, Saxena PR: Pharmacological analysis of contractile effects of eletriptan and sumatriptan on human isolated blood vessels. Eur J Pharmacol. 2000 Oct 27;407(1-2):165-73. [PubMed:11050304 ]
Knyihar-Csillik E, Tajti J, Csillik AE, Chadaide Z, Mihaly A, Vecsei L: Effects of eletriptan on the peptidergic innervation of the cerebral dura mater and trigeminal ganglion, and on the expression of c-fos and c-jun in the trigeminal complex of the rat in an experimental migraine model. Eur J Neurosci. 2000 Nov;12(11):3991-4002. [PubMed:11069595 ]
Bou J, Domenech T, Puig J, Heredia A, Gras J, Fernandez-Forner D, Beleta J, Palacios JM: Pharmacological characterization of almotriptan: an indolic 5-HT receptor agonist for the treatment of migraine. Eur J Pharmacol. 2000 Dec 20;410(1):33-41. [PubMed:11134654 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

10. 5-hydroxytryptamine receptor 1D

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:: HTR1D
Uniprot ID:: P28221
Molecular weight:: 41906.4

References

Napier C, Stewart M, Melrose H, Hopkins B, McHarg A, Wallis R: Characterisation of the 5-HT receptor binding profile of eletriptan and kinetics of [3H]eletriptan binding at human 5-HT1B and 5-HT1D receptors. Eur J Pharmacol. 1999 Mar 5;368(2-3):259-68. [PubMed:10193663 ]
Bou J, Domenech T, Puig J, Heredia A, Gras J, Fernandez-Forner D, Beleta J, Palacios JM: Pharmacological characterization of almotriptan: an indolic 5-HT receptor agonist for the treatment of migraine. Eur J Pharmacol. 2000 Dec 20;410(1):33-41. [PubMed:11134654 ]
Gras J, Llupia J, Llenas J, Palacios JM: Safety profile of almotriptan, a new antimigraine agent. Effects on central nervous system, renal function and respiratory dynamics. Arzneimittelforschung. 2001 Sep;51(9):726-32. [PubMed:11642004 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Almotriptan (HMDB0015054)

MOL for HMDB0015054 (Almotriptan)

3D MOL for HMDB0015054 (Almotriptan)

3D SDF for HMDB0015054 (Almotriptan)

3D-SDF for HMDB0015054 (Almotriptan)

PDB for HMDB0015054 (Almotriptan)

3D PDB for HMDB0015054 (Almotriptan)

SMILES for HMDB0015054 (Almotriptan)

INCHI for HMDB0015054 (Almotriptan)

Structure for HMDB0015054 (Almotriptan)

3D Structure for HMDB0015054 (Almotriptan)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

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