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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:35 UTC

HMDB ID

HMDB0014361

Secondary Accession Numbers

HMDB14361

Metabolite Identification

Common Name

Eletriptan

Description

Eletriptan is only found in individuals that have used or taken this drug. It is a second generation triptan drug developed by Pfizer Inc for the treatment of migraine headaches. [Wikipedia ]Eletriptan binds with high affinity to 5-HT1B, 5-HT1D and 5-HT1F receptors, has modest affinity for 5-HT1A, 5-HT1E, 5-HT2B and 5-HT7 receptors, and little or no affinity for 5-HT2A, 5-HT2C, 5-HT3, 5-HT4, 5-HT5A and 5-HT6 receptors. Eletriptan has no significant affinity or pharmacological activity at adrenergic alpha1, alpha2, or beta; dopaminergic D1 or D2; muscarinic; or opioid receptors. Two theories have been proposed to explain the efficacy of 5-HT receptor agonists in migraine. One theory suggests that activation of 5-HT1 receptors located on intracranial blood vessels, including those on the arteriovenous anastomoses, leads to vasoconstriction, which is correlated with the relief of migraine headache. The other hypothesis suggests that activation of 5-HT1 receptors on sensory nerve endings in the trigeminal system results in the inhibition of pro-inflammatory neuropeptide release.

Structure

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

77993
  Mrv0541 02231214312D          

 27 30  0  0  1  0            999 V2000
    3.7935    0.1625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    0.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5470    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5375    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4001    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 21  1  0  0  0  0
  1 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0014361
     RDKit          3D
Eletriptan
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.2807    0.8008    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.4290    0.6054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -1.2202    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -2.4398   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.8437   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -0.4060   -0.6827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9646   -0.2099   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.9978   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.2562   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.9863    0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    2.2728   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.5474   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    1.5649   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    0.2910   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.7853   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.6857    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.8638    1.3905 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9718   -1.8847    2.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.2618    1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -0.2400    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -1.1804    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776   -0.7527   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    0.5848   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.4859    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    1.0775    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.0384   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    1.0102   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.5603    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.5944    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    1.1656    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -1.4116    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245   -0.6688   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -3.1928    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546   -2.9259   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -1.8308   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -2.4657   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    0.2434   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.4985   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.0706   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    2.6011   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    4.0057    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    3.5528    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    1.8362   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.2661   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -1.3486   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -2.1950    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -2.5471   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -2.2358    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1277   -1.4804   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9325   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9408    2.5427    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    1.8365    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.9681   -1.0203 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
  6  2  1  0
 27  8  1  0
 27 11  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

77993
  Mrv0541 02231214312D          

 27 30  0  0  1  0            999 V2000
    3.7935    0.1625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    0.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5470    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5375    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4001    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 21  1  0  0  0  0
  1 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014361

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1

> <INCHI_KEY>
PWVXXGRKLHYWKM-LJQANCHMSA-N

> <FORMULA>
C22H26N2O2S

> <MOLECULAR_WEIGHT>
382.519

> <EXACT_MASS>
382.171498776

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.98974308379417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.7732624000000015

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.110288399657563

> <JCHEM_PKA_STRONGEST_BASIC>
8.373167080149452

> <JCHEM_POLAR_SURFACE_AREA>
53.17

> <JCHEM_REFRACTIVITY>
110.94160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eletriptan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014361
     RDKit          3D
Eletriptan
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.2807    0.8008    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.4290    0.6054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -1.2202    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -2.4398   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.8437   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -0.4060   -0.6827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9646   -0.2099   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.9978   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.2562   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.9863    0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    2.2728   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.5474   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    1.5649   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    0.2910   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.7853   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.6857    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.8638    1.3905 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9718   -1.8847    2.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.2618    1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -0.2400    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -1.1804    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776   -0.7527   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    0.5848   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.4859    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    1.0775    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.0384   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    1.0102   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.5603    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.5944    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    1.1656    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -1.4116    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245   -0.6688   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -3.1928    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546   -2.9259   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -1.8308   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -2.4657   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    0.2434   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.4985   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.0706   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    2.6011   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    4.0057    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    3.5528    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    1.8362   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.2661   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -1.3486   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -2.1950    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -2.5471   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -2.2358    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1277   -1.4804   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9325   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9408    2.5427    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    1.8365    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.9681   -1.0203 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
  6  2  1  0
 27  8  1  0
 27 11  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 77993                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       7.081   0.303   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       6.311  -1.030   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.851   1.637   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      18.335   0.752   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      15.207  -2.476   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      17.192   1.784   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.821   3.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.352   3.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.670   1.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.685   1.467   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.207   0.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.171  -0.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.750  -0.467   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.106  -1.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.750  -2.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.416   0.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.082  -0.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.416  -2.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.748   0.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082  -2.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.415  -0.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.747   1.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   0.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.747   2.614   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080   1.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   3.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.080   2.614   0.000  0.00  0.00           C+0
CONECT    1    2    3   21   22                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    6    9   12                                                  
CONECT    5   14   15                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    6   11                                                       
CONECT   11   10   13   14                                                  
CONECT   12    4                                                            
CONECT   13   11   15   16                                                  
CONECT   14    5   11                                                       
CONECT   15    5   13   18                                                  
CONECT   16   13   17                                                       
CONECT   17   16   19   20                                                  
CONECT   18   15   20                                                       
CONECT   19   17   21                                                       
CONECT   20   17   18                                                       
CONECT   21    1   19                                                       
CONECT   22    1   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   27                                                       
CONECT   27   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0014361
HETATM    1  C1  UNL     1      -5.281   0.801   1.253  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.964  -0.429   0.605  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.210  -1.220   0.427  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.682  -2.440  -0.284  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.672  -1.844  -1.202  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.401  -0.406  -0.683  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.965  -0.210  -0.883  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.277   0.998  -0.489  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.677   2.256  -0.145  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.582   2.986   0.079  1.00  0.00           N  
HETATM   11  C9  UNL     1      -0.475   2.273  -0.102  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.887   2.547  -0.024  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.823   1.565  -0.304  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.468   0.291  -0.664  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.433  -0.785  -0.987  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.817  -1.686   0.112  1.00  0.00           C  
HETATM   17  S1  UNL     1       3.704  -0.864   1.390  1.00  0.00           S  
HETATM   18  O1  UNL     1       3.972  -1.885   2.478  1.00  0.00           O  
HETATM   19  O2  UNL     1       2.858   0.262   1.942  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.191  -0.240   0.753  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.153  -1.180   0.364  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.378  -0.753  -0.129  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.682   0.585  -0.250  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.730   1.486   0.135  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.484   1.078   0.637  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.091   0.038  -0.735  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.867   1.010  -0.461  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.747   1.560   0.582  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.106   0.594   2.007  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.444   1.166   1.855  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.604  -1.412   1.427  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.924  -0.669  -0.236  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.290  -3.193   0.425  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.455  -2.926  -0.925  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.945  -1.831  -2.264  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.739  -2.466  -1.114  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.015   0.243  -1.390  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.729  -0.499  -1.958  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.453  -1.071  -0.318  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.714   2.601  -0.083  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.553   4.006   0.364  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.150   3.553   0.262  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.848   1.836  -0.253  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.366  -0.266  -1.334  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.105  -1.349  -1.915  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.945  -2.195   0.603  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.428  -2.547  -0.272  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.945  -2.236   0.447  1.00  0.00           H  
HETATM   49  H22 UNL     1       8.128  -1.480  -0.433  1.00  0.00           H  
HETATM   50  H23 UNL     1       8.636   0.933  -0.636  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.941   2.543   0.051  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.796   1.836   0.936  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.186  -0.968  -1.020  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    6
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37
CONECT    7    8   38   39
CONECT    8    9    9   27
CONECT    9   10   40
CONECT   10   11   41
CONECT   11   12   12   27
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15   26
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   52
CONECT   26   27   27   53
END

HMDB0014361
     RDKit          3D
Eletriptan
 53 56  0  0  0  0  0  0  0  0999 V2000
   -5.2807    0.8008    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.4290    0.6054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -1.2202    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -2.4398   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.8437   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -0.4060   -0.6827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9646   -0.2099   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.9978   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.2562   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.9863    0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    2.2728   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.5474   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    1.5649   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    0.2910   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.7853   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.6857    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.8638    1.3905 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9718   -1.8847    2.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.2618    1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -0.2400    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -1.1804    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776   -0.7527   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    0.5848   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.4859    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    1.0775    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.0384   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    1.0102   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.5603    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061    0.5944    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    1.1656    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -1.4116    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245   -0.6688   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -3.1928    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4546   -2.9259   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -1.8308   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -2.4657   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    0.2434   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.4985   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.0706   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    2.6011   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    4.0057    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    3.5528    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    1.8362   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.2661   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -1.3486   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -2.1950    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -2.5471   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -2.2358    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1277   -1.4804   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9325   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9408    2.5427    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    1.8365    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.9681   -1.0203 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
  6  2  1  0
 27  8  1  0
 27 11  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Eletriptanum	ChEBI
3-(1-Methyl-2-pyrrolidinylmethyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole hydrobromide	HMDB
Eletriptan hydrobromide	HMDB
Relpax	HMDB
(R)-3-((1-Methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole	HMDB
(R)-3-((1-Methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole monohydrobromide	HMDB

Chemical Formula

C₂₂H₂₆N₂O₂S

Average Molecular Weight

382.519

Monoisotopic Molecular Weight

382.171498776

IUPAC Name

5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole

Traditional Name

eletriptan

CAS Registry Number

143322-58-1

SMILES

CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2

InChI Identifier

InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1

InChI Key

PWVXXGRKLHYWKM-LJQANCHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Benzenesulfonyl group
Aralkylamine
Monocyclic benzene moiety
Substituted pyrrole
N-alkylpyrrolidine
Benzenoid
Pyrrole
Pyrrolidine
Sulfone
Sulfonyl
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfone (CHEBI:50922 )
indoles (CHEBI:50922 )
N-alkylpyrrolidine (CHEBI:50922 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014361)
Membrane (HMDB: HMDB0014361)

Process

Not Available

Role

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	0.0012 g/L	Not Available
LogP	3.9	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	186.1	30932474
[M+H]+	Not Available	185.234	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001522

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.77	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	17.11	ChemAxon
pKa (Strongest Basic)	8.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.94 m³·mol⁻¹	ChemAxon
Polarizability	42.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.428	31661259
DarkChem	[M-H]-	190.228	31661259
DeepCCS	[M+H]+	187.769	30932474
DeepCCS	[M-H]-	185.272	30932474
DeepCCS	[M-2H]-	219.702	30932474
DeepCCS	[M+Na]+	195.048	30932474
AllCCS	[M+H]+	194.8	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	197.3	32859911
AllCCS	[M+Na]+	198.1	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eletriptan	CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	5251.6	Standard polar	33892256
Eletriptan	CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	3521.1	Standard non polar	33892256
Eletriptan	CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	3565.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eletriptan,1TMS,isomer #1	CN1CCC[C@@H]1CC1=CN([Si](C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	3381.9	Semi standard non polar	33892256
Eletriptan,1TMS,isomer #1	CN1CCC[C@@H]1CC1=CN([Si](C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	2997.5	Standard non polar	33892256
Eletriptan,1TMS,isomer #1	CN1CCC[C@@H]1CC1=CN([Si](C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	4087.5	Standard polar	33892256
Eletriptan,1TBDMS,isomer #1	CN1CCC[C@@H]1CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	3583.7	Semi standard non polar	33892256
Eletriptan,1TBDMS,isomer #1	CN1CCC[C@@H]1CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	3211.8	Standard non polar	33892256
Eletriptan,1TBDMS,isomer #1	CN1CCC[C@@H]1CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	4143.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eletriptan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9110000000-bef75cdb82e945554b4a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eletriptan 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 - Eletriptan 10V, Positive-QTOF	splash10-001i-0309000000-94ede4ac3c6cb8f733c9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 20V, Positive-QTOF	splash10-001l-9468000000-0e675066db2cea9eb278	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 40V, Positive-QTOF	splash10-0fr6-9401000000-6ea64b3711b1e3449174	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 10V, Negative-QTOF	splash10-001i-0309000000-bca3b55d287b0f646ca0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 20V, Negative-QTOF	splash10-000x-2957000000-13868d17d46c97bfd478	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 40V, Negative-QTOF	splash10-0006-9820000000-93669003e8f047d1c3d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 10V, Positive-QTOF	splash10-001i-0009000000-bb20fd58f55dd639bd4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 20V, Positive-QTOF	splash10-001i-1149000000-398bda48e8642076254a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 40V, Positive-QTOF	splash10-004i-9311000000-a970ee8f51934ad7a8cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 10V, Negative-QTOF	splash10-001i-0009000000-f00e87020d8b2372d4de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 20V, Negative-QTOF	splash10-001i-0549000000-bd448dd0cb94ea9bb8e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan 40V, Negative-QTOF	splash10-01ox-4819000000-4c9bae15e3bf79d5fdf9	2021-09-24	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 DB00216	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00216	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00216

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

70379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eletriptan

METLIN ID

Not Available

PubChem Compound

77993

PDB ID

Not Available

ChEBI ID

50922

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 Eletriptan (HMDB0014361)

MOL for HMDB0014361 (Eletriptan)

3D MOL for HMDB0014361 (Eletriptan)

3D SDF for HMDB0014361 (Eletriptan)

3D-SDF for HMDB0014361 (Eletriptan)

PDB for HMDB0014361 (Eletriptan)

3D PDB for HMDB0014361 (Eletriptan)

SMILES for HMDB0014361 (Eletriptan)

INCHI for HMDB0014361 (Eletriptan)

Structure for HMDB0014361 (Eletriptan)

3D Structure for HMDB0014361 (Eletriptan)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra