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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:51:34 UTC

Update Date

2021-09-14 15:46:26 UTC

HMDB ID

HMDB0061158

Secondary Accession Numbers

HMDB61158

Metabolite Identification

Common Name

N-Acetyl desmethyl frovatriptan

Description

N-Acetyl desmethyl frovatriptan belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. N-Acetyl desmethyl frovatriptan is a moderately basic compound (based on its pKa). N-Acetyl desmethyl frovatriptan is a metabolite of frovatriptan. The product is licensed to Endo Pharmaceuticals in North America and Menarini in Europe. Frovatriptan (trade name Frova) is a triptan drug developed by Vernalis for the treatment of migraine headaches and for short term prevention of menstrual migraine.

Structure

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

HMDB0061158
     RDKit          3D
N-Acetyl desmethyl frovatriptan
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.3561   -0.3289   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    0.3752   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    1.6320   -1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.2935   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    0.4216    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.0033    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.6079    2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.9142    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.7555    2.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.4440    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    0.6070    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    0.2313    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.3349   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.7538   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139   -0.5866   -2.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -1.2648   -3.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.5013   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.1207    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1881    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.1151   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    0.3119   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -0.7202   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -1.2137   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.3329   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    1.5047    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -1.1021    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    0.3893    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.0669    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.5670    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    1.9219    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.8395    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.0493    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    0.3682   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    0.3041   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633   -1.3481   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.9527   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.1401    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.9757   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.7495   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20  5  1  0
 19  8  1  0
 18 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END


  Mrv0541 07221312512D          

 20 22  0  0  0  0            999 V2000
   -3.0938    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    2.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  7  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061158

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O2/c1-8(19)17-10-3-5-14-12(7-10)11-6-9(15(16)20)2-4-13(11)18-14/h2,4,6,10,12,14,18H,3,5,7H2,1H3,(H2,16,20)(H,17,19)

> <INCHI_KEY>
CQIAKQMSTPQBAU-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O2

> <MOLECULAR_WEIGHT>
273.3303

> <EXACT_MASS>
273.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.27519672104262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetamido-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.053287968333332936

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.765670126895827

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.042354308344994

> <JCHEM_PKA_STRONGEST_BASIC>
2.9039115969569655

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
77.6238

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetamido-5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061158
     RDKit          3D
N-Acetyl desmethyl frovatriptan
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.3561   -0.3289   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    0.3752   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    1.6320   -1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.2935   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    0.4216    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.0033    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.6079    2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.9142    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.7555    2.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.4440    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    0.6070    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    0.2313    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.3349   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.7538   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139   -0.5866   -2.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -1.2648   -3.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.5013   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.1207    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1881    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.1151   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    0.3119   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -0.7202   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -1.2137   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.3329   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    1.5047    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -1.1021    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    0.3893    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.0669    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.5670    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    1.9219    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.8395    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.0493    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    0.3682   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    0.3041   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633   -1.3481   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.9527   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.1401    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.9757   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.7495   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20  5  1  0
 19  8  1  0
 18 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -5.775   4.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.109   3.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.109   2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.775   1.595   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.441   2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.441   3.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.977   1.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.072   3.135   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.977   4.381   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.351   0.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.819   0.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.086   1.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.540   2.974   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.442   1.595   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.442   0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.193  -1.086   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.339  -1.247   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -1.098  -2.332   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.776  -0.715   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.109  -0.715   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    1    5    9                                                  
CONECT    7    5   10    8                                                  
CONECT    8    9    7   13                                                  
CONECT    9    6    8                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
CONECT   14    3   15                                                       
CONECT   15   14   19   20                                                  
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0061158
HETATM    1  C1  UNL     1       5.356  -0.329  -1.950  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.297   0.375  -1.195  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.326   1.632  -1.174  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.260  -0.293  -0.500  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.238   0.422   0.231  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.337  -0.003   1.676  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.247   0.608   2.534  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.033   0.914   1.705  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.226   0.755   2.389  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.163   0.444   1.336  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.527   0.607   1.206  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.223   0.231   0.076  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.553  -0.335  -0.988  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.221  -0.754  -2.209  1.00  0.00           C  
HETATM   15  N3  UNL     1      -5.614  -0.587  -2.341  1.00  0.00           N  
HETATM   16  O2  UNL     1      -3.588  -1.265  -3.159  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.181  -0.501  -0.863  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.480  -0.121   0.282  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.075  -0.188   0.674  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.916   0.115  -0.406  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.241   0.312  -2.080  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.935  -0.720  -2.892  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.666  -1.214  -1.325  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.235  -1.333  -0.516  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.440   1.505   0.127  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.384  -1.102   1.758  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.304   0.389   2.056  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.001  -0.067   3.358  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.607   1.567   2.964  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.051   1.922   1.245  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.442   0.839   3.400  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.080   1.049   2.028  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.293   0.368  -0.005  1.00  0.00           H  
HETATM   34  H14 UNL     1      -6.004   0.304  -2.702  1.00  0.00           H  
HETATM   35  H15 UNL     1      -6.263  -1.348  -2.081  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.646  -0.953  -1.711  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.203  -1.140   1.172  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.552   0.976  -1.018  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.946  -0.750  -1.101  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5   24
CONECT    5    6   20   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   19   30
CONECT    9   10   31
CONECT   10   11   11   18
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14   17
CONECT   14   15   16   16
CONECT   15   34   35
CONECT   17   18   18   36
CONECT   18   19
CONECT   19   20   37
CONECT   20   38   39
END

HMDB0061158
     RDKit          3D
N-Acetyl desmethyl frovatriptan
 39 41  0  0  0  0  0  0  0  0999 V2000
    5.3561   -0.3289   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    0.3752   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    1.6320   -1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.2935   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    0.4216    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.0033    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.6079    2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.9142    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.7555    2.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.4440    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    0.6070    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    0.2313    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.3349   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.7538   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6139   -0.5866   -2.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -1.2648   -3.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.5013   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.1207    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1881    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    0.1151   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    0.3119   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -0.7202   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -1.2137   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.3329   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    1.5047    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -1.1021    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    0.3893    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.0669    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.5670    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    1.9219    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.8395    3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.0493    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    0.3682   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    0.3041   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633   -1.3481   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.9527   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.1401    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.9757   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.7495   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20  5  1  0
 19  8  1  0
 18 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉N₃O₂

Average Molecular Weight

273.3303

Monoisotopic Molecular Weight

273.147726867

IUPAC Name

3-acetamido-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide

Traditional Name

6-acetamido-5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O

InChI Identifier

InChI=1S/C15H19N3O2/c1-8(19)17-10-3-5-14-12(7-10)11-6-9(15(16)20)2-4-13(11)18-14/h2,4,6,10,12,14,18H,3,5,7H2,1H3,(H2,16,20)(H,17,19)

InChI Key

CQIAKQMSTPQBAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indolecarboxamide derivative
Indolecarboxylic acid derivative
Dihydroindole
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Acetamide
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0061158)
Kidney (HMDB: HMDB0061158)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061158)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061158)

Cellular substructure

Cytoplasm (HMDB: HMDB0061158)

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	0.11 g/L	ALOGPS
logP	1.23	ALOGPS
logP	-0.053	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.62 m³·mol⁻¹	ChemAxon
Polarizability	30.28 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]+	166.693	31661259
DarkChem	[M-H]-	163.342	31661259
DeepCCS	[M+H]+	164.231	30932474
DeepCCS	[M-H]-	161.873	30932474
DeepCCS	[M-2H]-	195.644	30932474
DeepCCS	[M+Na]+	170.782	30932474
AllCCS	[M+H]+	165.0	32859911
AllCCS	[M+H-H2O]+	161.6	32859911
AllCCS	[M+NH4]+	168.2	32859911
AllCCS	[M+Na]+	169.1	32859911
AllCCS	[M-H]-	168.9	32859911
AllCCS	[M+Na-2H]-	168.7	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl desmethyl frovatriptan	CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O	4271.1	Standard polar	33892256
N-Acetyl desmethyl frovatriptan	CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O	2766.5	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan	CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O	3056.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl desmethyl frovatriptan,1TMS,isomer #1	CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1	2928.1	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #1	CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1	2762.9	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #1	CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1	3961.8	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	2811.7	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	2734.6	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	4034.9	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C	2907.1	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C	2623.9	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C	3704.3	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #1	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2856.6	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #1	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2784.5	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #1	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3708.3	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	2931.0	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	2693.8	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	3355.8	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #3	CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	2961.3	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #3	CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	2871.5	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #3	CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	3814.2	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2794.3	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2686.2	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	3529.7	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2846.0	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2756.6	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	3186.8	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2868.7	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2919.2	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3524.7	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	2892.8	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	2819.6	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	3214.4	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,4TMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2866.2	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,4TMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2895.6	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,4TMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	3084.2	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #1	CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3168.8	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #1	CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3021.6	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #1	CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3966.9	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3020.0	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3007.3	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	4043.7	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C	3179.5	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C	2868.6	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C	3798.7	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #1	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3279.1	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #1	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3320.8	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #1	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3742.8	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3425.2	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3188.3	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3495.0	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #3	CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3412.0	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #3	CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3338.1	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #3	CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3819.5	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.1	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.9	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3603.1	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3469.7	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3459.6	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.6	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3503.9	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3610.7	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3658.0	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3609.2	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3470.2	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3430.4	Standard polar	33892256
N-Acetyl desmethyl frovatriptan,4TBDMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.8	Semi standard non polar	33892256
N-Acetyl desmethyl frovatriptan,4TBDMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3718.4	Standard non polar	33892256
N-Acetyl desmethyl frovatriptan,4TBDMS,isomer #1	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3379.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl desmethyl frovatriptan GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-2940000000-77da6966482cebbdb4e8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl desmethyl frovatriptan 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 - N-Acetyl desmethyl frovatriptan 10V, Positive-QTOF	splash10-05fr-0090000000-abcb768631527761256b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 20V, Positive-QTOF	splash10-0aor-0290000000-e6f852676edc3a4afc42	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 40V, Positive-QTOF	splash10-00rf-4930000000-749a4377d637246c1570	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 10V, Negative-QTOF	splash10-00di-0090000000-bd6274d8b5b0d2ebea71	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 20V, Negative-QTOF	splash10-008c-2190000000-2d93ff41da4a32f117db	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 40V, Negative-QTOF	splash10-0006-9000000000-0736179471e57ed9a63e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 10V, Negative-QTOF	splash10-0ab9-9070000000-d961d16a2a13b958d1a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 20V, Negative-QTOF	splash10-05ai-5090000000-d237a381088db5d75bfd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 40V, Negative-QTOF	splash10-0006-9740000000-d507ee3e432f5412c61e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 10V, Positive-QTOF	splash10-00di-0090000000-b97d70c1c685f6ea1a59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 20V, Positive-QTOF	splash10-0avi-0090000000-a36c09453029a274716b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 40V, Positive-QTOF	splash10-01bi-0910000000-d1dfd61c50b33ed50a5c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

131770056

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 N-Acetyl desmethyl frovatriptan (HMDB0061158)

MOL for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

3D MOL for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

3D SDF for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

3D-SDF for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

PDB for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

3D PDB for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

SMILES for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

INCHI for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

Structure for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

3D Structure for HMDB0061158 (N-Acetyl desmethyl frovatriptan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra