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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:05:59 UTC

Update Date

2021-09-14 15:47:16 UTC

HMDB ID

HMDB0060898

Secondary Accession Numbers

HMDB60898

Metabolite Identification

Common Name

Eletriptan N-oxide

Description

Eletriptan N-oxide is a metabolite of eletriptan. Eletriptan (also known as eletriptan hydrobromide) is a second generation triptan drug intended for treatment of migraine headaches. It is used as an abortive medication, blocking a migraine attack which is already in progress. Eletriptan is marketed and manufactured by Pfizer Inc. It is sold in the US and Canada under the brand name Relpax, and in several other countries under the brand name Relert. (Wikipedia)

Structure

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


  Mrv0541 09031316112D          

 28 31  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  3  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
    9.3432   -0.2689    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
   10.1486   -0.3550    0.0000 O   0  5  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
  4 28  1  0  0  0  0
M  CHG  2   4   1  28  -1
M  END

HMDB0060898
     RDKit          3D
Eletriptan N-oxide
 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.7077   -2.4970    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -1.1039    0.5224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2987   -0.3721    0.8432 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1943   -1.0795    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.3677    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.4104   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -0.7873   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6598    0.6252   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    1.6289   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    2.3510    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    3.1419    1.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    2.9793    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    3.6029    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    3.2622    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    2.3171   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.9127   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.7521   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.3912   -1.6469 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5397   -0.0057   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    1.5891   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -0.9490   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -0.6659   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338   -1.6752    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -2.9714    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -3.2664   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -2.2524   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.7240   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    2.0379   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -2.6222   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -3.1726    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -2.7660    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -1.8938    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -0.1248    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.3114    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -0.5579    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -1.0389   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -2.5196   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -1.3509   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    0.9340   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.6860   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    2.3057    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    3.8014    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    4.3422    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    3.7277    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    1.6549   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.7775   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -0.1456   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.9974    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889    0.3524    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -1.4639    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -3.7685    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -4.2883   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -2.4669   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    1.0006   -1.6069 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  2  0
  7  2  1  0
 28  9  1  0
 28 12  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv0541 09031316112D          

 28 31  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  3  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
    9.3432   -0.2689    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
   10.1486   -0.3550    0.0000 O   0  5  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
  4 28  1  0  0  0  0
M  CHG  2   4   1  28  -1
M  END
> <DATABASE_ID>
HMDB0060898

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O3S/c1-24(25)12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-28(26,27)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-,24?/m1/s1

> <INCHI_KEY>
QXXCIRSBRHOOJE-PHSANKKPSA-N

> <FORMULA>
C22H26N2O3S

> <MOLECULAR_WEIGHT>
398.518

> <EXACT_MASS>
398.166413398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.592878637375335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.6488872166666684

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.12559795521384

> <JCHEM_PKA_STRONGEST_BASIC>
3.045868965375974

> <JCHEM_POLAR_SURFACE_AREA>
76.81

> <JCHEM_REFRACTIVITY>
112.9865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({5-[2-(benzenesulfonyl)ethyl]-1H-indol-3-yl}methyl)-1-methylpyrrolidin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060898
     RDKit          3D
Eletriptan N-oxide
 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.7077   -2.4970    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -1.1039    0.5224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2987   -0.3721    0.8432 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1943   -1.0795    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.3677    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.4104   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -0.7873   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6598    0.6252   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    1.6289   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    2.3510    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    3.1419    1.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    2.9793    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    3.6029    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    3.2622    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    2.3171   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.9127   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.7521   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.3912   -1.6469 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5397   -0.0057   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    1.5891   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -0.9490   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -0.6659   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338   -1.6752    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -2.9714    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -3.2664   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -2.2524   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.7240   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    2.0379   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -2.6222   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -3.1726    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -2.7660    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -1.8938    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -0.1248    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.3114    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -0.5579    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -1.0389   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -2.5196   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -1.3509   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    0.9340   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.6860   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    2.3057    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    3.8014    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    4.3422    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    3.7277    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    1.6549   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.7775   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -0.1456   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.9974    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889    0.3524    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -1.4639    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -3.7685    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -4.2883   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -2.4669   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    1.0006   -1.6069 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  2  0
  7  2  1  0
 28  9  1  0
 28 12  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  CHG  2   2   1   3  -1
M  END

HEADER    PROTEIN                                 03-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-13         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+1
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      17.441  -0.502   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
HETATM   28  O   UNK     0      18.944  -0.663   0.000  0.00  0.00           O-1
CONECT    1    2    3   21   22                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    6    9   12   28                                             
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                                                       
CONECT   28    4                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0060898
HETATM    1  C1  UNL     1      -4.708  -2.497   0.437  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.247  -1.104   0.522  1.00  0.00           N1+
HETATM    3  O1  UNL     1      -5.299  -0.372   0.843  1.00  0.00           O1-
HETATM    4  C2  UNL     1      -3.194  -1.080   1.514  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.892  -1.368   0.792  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.278  -1.410  -0.677  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.619  -0.787  -0.744  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.660   0.625  -1.132  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.051   1.629  -0.269  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.775   2.351   0.680  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.901   3.142   1.306  1.00  0.00           N  
HETATM   12  C9  UNL     1      -1.669   2.979   0.825  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.478   3.603   1.176  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.671   3.262   0.505  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.634   2.317  -0.498  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.829   1.913  -1.253  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.558   0.752  -0.620  1.00  0.00           C  
HETATM   18  S1  UNL     1       3.972   0.391  -1.647  1.00  0.00           S  
HETATM   19  O2  UNL     1       3.540  -0.006  -3.028  1.00  0.00           O  
HETATM   20  O3  UNL     1       4.872   1.589  -1.732  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.872  -0.949  -0.975  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.878  -0.666  -0.055  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.634  -1.675   0.519  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.358  -2.971   0.151  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.372  -3.266  -0.753  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.621  -2.252  -1.323  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.571   1.724  -0.812  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.750   2.038  -0.159  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.369  -2.622  -0.449  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.837  -3.173   0.347  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.276  -2.766   1.362  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.334  -1.894   2.261  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.156  -0.125   2.042  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.430  -2.311   1.130  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.182  -0.558   0.956  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.532  -1.039  -1.362  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.401  -2.520  -0.941  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.238  -1.351  -1.522  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.724   0.934  -1.407  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.159   0.686  -2.157  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.846   2.306   0.893  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.208   3.801   2.086  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.489   4.342   1.971  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.630   3.728   0.749  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.595   1.655  -2.293  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.538   2.778  -1.238  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.911  -0.146  -0.589  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.952   0.997   0.384  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.089   0.352   0.229  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.412  -1.464   1.231  1.00  0.00           H  
HETATM   51  H23 UNL     1       6.938  -3.768   0.589  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.155  -4.288  -1.044  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.851  -2.467  -2.027  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.611   1.001  -1.607  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    7
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38
CONECT    8    9   39   40
CONECT    9   10   10   28
CONECT   10   11   41
CONECT   11   12   42
CONECT   12   13   13   28
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   27
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   22   22   26
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   53
CONECT   27   28   28   54
END

HMDB0060898
     RDKit          3D
Eletriptan N-oxide
 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.7077   -2.4970    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -1.1039    0.5224 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2987   -0.3721    0.8432 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1943   -1.0795    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.3677    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.4104   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -0.7873   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6598    0.6252   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    1.6289   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    2.3510    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    3.1419    1.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    2.9793    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    3.6029    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    3.2622    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    2.3171   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.9127   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.7521   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.3912   -1.6469 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5397   -0.0057   -3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    1.5891   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -0.9490   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -0.6659   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338   -1.6752    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -2.9714    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -3.2664   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -2.2524   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.7240   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    2.0379   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -2.6222   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -3.1726    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -2.7660    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -1.8938    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -0.1248    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.3114    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -0.5579    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -1.0389   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -2.5196   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -1.3509   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    0.9340   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.6860   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    2.3057    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    3.8014    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    4.3422    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    3.7277    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    1.6549   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.7775   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -0.1456   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.9974    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889    0.3524    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -1.4639    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -3.7685    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -4.2883   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -2.4669   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    1.0006   -1.6069 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  2  0
  7  2  1  0
 28  9  1  0
 28 12  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₂O₃S

Average Molecular Weight

398.518

Monoisotopic Molecular Weight

398.166413398

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[N+]1([O-])CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2

InChI Identifier

InChI=1S/C22H26N2O3S/c1-24(25)12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-28(26,27)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-,24?/m1/s1

InChI Key

QXXCIRSBRHOOJE-PHSANKKPSA-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
Monocyclic benzene moiety
Substituted pyrrole
N-alkylpyrrolidine
Benzenoid
Pyrrole
Pyrrolidine
Sulfone
Sulfonyl
Trialkyl amine oxide
Heteroaromatic compound
Trisubstituted n-oxide
Azacycle
N-oxide
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organic zwitterion
Organosulfur compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060898)
Liver (HMDB: HMDB0060898)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060898)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060898)

Cellular substructure

Cytoplasm (HMDB: HMDB0060898)
Membrane (HMDB: HMDB0060898)

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	0.00013 g/L	ALOGPS
logP	1.78	ALOGPS
logP	2.65	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	16.13	ChemAxon
pKa (Strongest Basic)	3.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.99 m³·mol⁻¹	ChemAxon
Polarizability	43.59 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]+	192.545	31661259
DarkChem	[M-H]-	190.159	31661259
DeepCCS	[M+H]+	185.913	30932474
DeepCCS	[M-H]-	183.555	30932474
DeepCCS	[M-2H]-	216.643	30932474
DeepCCS	[M+Na]+	192.006	30932474
AllCCS	[M+H]+	197.5	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	199.9	32859911
AllCCS	[M+Na]+	200.6	32859911
AllCCS	[M-H]-	198.5	32859911
AllCCS	[M+Na-2H]-	199.1	32859911
AllCCS	[M+HCOO]-	200.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eletriptan N-oxide	C[N+]1([O-])CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	5204.2	Standard polar	33892256
Eletriptan N-oxide	C[N+]1([O-])CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	3403.7	Standard non polar	33892256
Eletriptan N-oxide	C[N+]1([O-])CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2	3668.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eletriptan N-oxide,1TMS,isomer #1	C[N+]1([O-])CCC[C@@H]1CC1=CN([Si](C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	3531.2	Semi standard non polar	33892256
Eletriptan N-oxide,1TMS,isomer #1	C[N+]1([O-])CCC[C@@H]1CC1=CN([Si](C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	3137.2	Standard non polar	33892256
Eletriptan N-oxide,1TMS,isomer #1	C[N+]1([O-])CCC[C@@H]1CC1=CN([Si](C)(C)C)C2=CC=C(CCS(=O)(=O)C3=CC=CC=C3)C=C12	4464.7	Standard polar	33892256
Eletriptan N-oxide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C=C(C[C@H]2CCC[N+]2(C)[O-])C2=CC(CCS(=O)(=O)C3=CC=CC=C3)=CC=C21	3725.8	Semi standard non polar	33892256
Eletriptan N-oxide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C=C(C[C@H]2CCC[N+]2(C)[O-])C2=CC(CCS(=O)(=O)C3=CC=CC=C3)=CC=C21	3371.9	Standard non polar	33892256
Eletriptan N-oxide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C=C(C[C@H]2CCC[N+]2(C)[O-])C2=CC(CCS(=O)(=O)C3=CC=CC=C3)=CC=C21	4474.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eletriptan N-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi0-9621000000-7ac74d285401e56f390b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eletriptan N-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eletriptan N-oxide 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 N-oxide 10V, Positive-QTOF	splash10-0002-0309000000-8f714c0a69f19b63e9eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan N-oxide 20V, Positive-QTOF	splash10-0f6w-1649000000-1d43547f4a18100ea6db	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan N-oxide 40V, Positive-QTOF	splash10-00kf-9611000000-66b7af420986674c4510	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan N-oxide 10V, Negative-QTOF	splash10-0002-0209000000-dbc1c13ec296fdb3e9c5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan N-oxide 20V, Negative-QTOF	splash10-0007-1907000000-7ffac98735b5f3644d83	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eletriptan N-oxide 40V, Negative-QTOF	splash10-004l-9610000000-b34462ff32ff08757d25	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

29979307

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 Eletriptan N-oxide (HMDB0060898)

MOL for HMDB0060898 (Eletriptan N-oxide)

3D MOL for HMDB0060898 (Eletriptan N-oxide)

3D SDF for HMDB0060898 (Eletriptan N-oxide)

3D-SDF for HMDB0060898 (Eletriptan N-oxide)

PDB for HMDB0060898 (Eletriptan N-oxide)

3D PDB for HMDB0060898 (Eletriptan N-oxide)

SMILES for HMDB0060898 (Eletriptan N-oxide)

INCHI for HMDB0060898 (Eletriptan N-oxide)

Structure for HMDB0060898 (Eletriptan N-oxide)

3D Structure for HMDB0060898 (Eletriptan N-oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra