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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:51:08 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0061150

Secondary Accession Numbers

HMDB61150

Metabolite Identification

Common Name

Hydroxyl frovatriptan

Description

Hydroxyl 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. Hydroxyl frovatriptan is a very strong basic compound (based on its pKa). Hydroxyl 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

HMDB0061150
     RDKit          3D
Hydroxyl frovatriptan
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.0450   -1.1461   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -0.7754   -0.5441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    0.6248   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    0.8887    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.0084    2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.3262    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -0.4161    2.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.2908    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -0.3376    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -0.5613    2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.1739    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    0.0453   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    0.2236   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.1643   -2.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    0.4227   -3.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.0913   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.0733   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -0.0916    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.9003   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.0107   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -1.4661   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.2747   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -0.9348   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    1.2333   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    0.7699    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.9363    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.0429    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    0.2720    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.4134    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -0.9228    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.6812    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -0.2191    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    0.4840   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.2203   -2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.2617   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.1078   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    1.9225   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    0.7746   -1.7627 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19  3  1  0
 18  6  1  0
 17  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
M  END

  Mrv0541 07221312512D          

 19 21  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
    0.1957    2.2606    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
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061150

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O2/c1-16-8-2-3-11-9(6-8)10-4-7(14(15)19)5-12(18)13(10)17-11/h4-5,8-9,11,16-18H,2-3,6H2,1H3,(H2,15,19)

> <INCHI_KEY>
WKNUOPLCDMOYFP-UHFFFAOYSA-N

> <FORMULA>
C14H19N3O2

> <MOLECULAR_WEIGHT>
261.3196

> <EXACT_MASS>
261.147726867

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.93395736029484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-3-(methylamino)-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.6940564168092916

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.62408164627226

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.488151246809426

> <JCHEM_PKA_STRONGEST_BASIC>
10.478083328959636

> <JCHEM_POLAR_SURFACE_AREA>
87.38000000000001

> <JCHEM_REFRACTIVITY>
74.93549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-6-(methylamino)-5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061150
     RDKit          3D
Hydroxyl frovatriptan
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.0450   -1.1461   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -0.7754   -0.5441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    0.6248   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    0.8887    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.0084    2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.3262    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -0.4161    2.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.2908    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -0.3376    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -0.5613    2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.1739    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    0.0453   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    0.2236   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.1643   -2.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    0.4227   -3.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.0913   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.0733   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -0.0916    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.9003   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.0107   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -1.4661   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.2747   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -0.9348   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    1.2333   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    0.7699    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.9363    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.0429    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    0.2720    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.4134    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -0.9228    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.6812    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -0.2191    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    0.4840   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.2203   -2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.2617   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.1078   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    1.9225   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    0.7746   -1.7627 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19  3  1  0
 18  6  1  0
 17  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  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  O   UNK     0       0.365   4.220   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   19                                                  
CONECT   14    3   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0061150
HETATM    1  C1  UNL     1      -3.045  -1.146  -1.926  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.191  -0.775  -0.544  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.899   0.625  -0.306  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.097   0.889   1.172  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.169  -0.008   2.004  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.788   0.326   1.571  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.278  -0.416   2.158  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.352  -0.291   1.199  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.726  -0.338   1.315  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.257  -0.561   2.593  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.567  -0.174   0.228  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.040   0.045  -1.027  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.907   0.224  -2.203  1.00  0.00           C  
HETATM   14  N3  UNL     1       5.312   0.164  -2.024  1.00  0.00           N  
HETATM   15  O2  UNL     1       3.413   0.423  -3.332  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.667   0.091  -1.141  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.804  -0.073  -0.049  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.644  -0.092   0.121  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.433   0.900  -0.678  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.713  -2.011  -2.112  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.030  -1.466  -2.206  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.321  -0.275  -2.565  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.187  -0.935  -0.274  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.580   1.233  -0.893  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.143   0.770   1.448  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.741   1.936   1.347  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.416  -1.043   1.760  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.298   0.272   3.054  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.574   1.413   1.596  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.283  -0.923   3.057  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.665  -0.681   3.384  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.647  -0.219   0.370  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.799   0.484  -1.164  1.00  0.00           H  
HETATM   34  H15 UNL     1       5.912  -0.220  -2.789  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.252   0.262  -2.117  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.082  -1.108  -0.031  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.170   1.923  -0.331  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.360   0.775  -1.763  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23
CONECT    3    4   19   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   18   29
CONECT    7    8   30
CONECT    8    9    9   17
CONECT    9   10   11
CONECT   10   31
CONECT   11   12   12   32
CONECT   12   13   16
CONECT   13   14   15   15
CONECT   14   33   34
CONECT   16   17   17   35
CONECT   17   18
CONECT   18   19   36
CONECT   19   37   38
END

HMDB0061150
     RDKit          3D
Hydroxyl frovatriptan
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.0450   -1.1461   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -0.7754   -0.5441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    0.6248   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    0.8887    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.0084    2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.3262    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -0.4161    2.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.2908    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -0.3376    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -0.5613    2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.1739    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    0.0453   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    0.2236   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.1643   -2.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    0.4227   -3.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.0913   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.0733   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -0.0916    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.9003   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.0107   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -1.4661   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.2747   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -0.9348   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    1.2333   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    0.7699    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.9363    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.0429    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    0.2720    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.4134    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -0.9228    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.6812    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -0.2191    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    0.4840   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.2203   -2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.2617   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.1078   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    1.9225   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    0.7746   -1.7627 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19  3  1  0
 18  6  1  0
 17  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₉N₃O₂

Average Molecular Weight

261.3196

Monoisotopic Molecular Weight

261.147726867

IUPAC Name

8-hydroxy-3-(methylamino)-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide

Traditional Name

1-hydroxy-6-(methylamino)-5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

CNC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O

InChI Identifier

InChI=1S/C14H19N3O2/c1-16-8-2-3-11-9(6-8)10-4-7(14(15)19)5-12(18)13(10)17-11/h4-5,8-9,11,16-18H,2-3,6H2,1H3,(H2,15,19)

InChI Key

WKNUOPLCDMOYFP-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Secondary amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061150)

Organ

Liver (HMDB: HMDB0061150)
Kidney (HMDB: HMDB0061150)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061150)

Cellular substructure

Cytoplasm (HMDB: HMDB0061150)

Source

Endogenous

Endogenous (HMDB: HMDB0061150)

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	0.46 g/L	ALOGPS
logP	0.66	ALOGPS
logP	-0.69	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	87.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.94 m³·mol⁻¹	ChemAxon
Polarizability	28.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	163.213	31661259
DarkChem	[M-H]-	161.755	31661259
DeepCCS	[M+H]+	163.395	30932474
DeepCCS	[M-H]-	161.037	30932474
DeepCCS	[M-2H]-	194.222	30932474
DeepCCS	[M+Na]+	169.569	30932474
AllCCS	[M+H]+	162.5	32859911
AllCCS	[M+H-H2O]+	158.9	32859911
AllCCS	[M+NH4]+	165.9	32859911
AllCCS	[M+Na]+	166.8	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	165.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyl frovatriptan	CNC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O	3993.3	Standard polar	33892256
Hydroxyl frovatriptan	CNC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O	2681.6	Standard non polar	33892256
Hydroxyl frovatriptan	CNC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O	2855.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyl frovatriptan,1TMS,isomer #1	CNC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(N)=O)C=C3C2C1	2771.0	Semi standard non polar	33892256
Hydroxyl frovatriptan,1TMS,isomer #2	CNC1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1	2791.3	Semi standard non polar	33892256
Hydroxyl frovatriptan,1TMS,isomer #3	CN(C1CCC2NC3=C(O)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	2810.0	Semi standard non polar	33892256
Hydroxyl frovatriptan,1TMS,isomer #4	CNC1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C	2735.7	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #1	CNC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1	2813.5	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #1	CNC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1	2660.0	Standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #1	CNC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1	3638.8	Standard polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	2837.6	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	2688.6	Standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	3746.5	Standard polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2716.1	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2565.2	Standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	3316.2	Standard polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #4	CN(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2885.1	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #4	CN(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2752.2	Standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #4	CN(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3813.0	Standard polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #5	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	2780.6	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #5	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	2604.4	Standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #5	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	3216.6	Standard polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #6	CNC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	2838.3	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #6	CNC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	2775.3	Standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #6	CNC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	3813.7	Standard polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #7	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2812.4	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #7	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2642.0	Standard non polar	33892256
Hydroxyl frovatriptan,2TMS,isomer #7	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	3456.7	Standard polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #1	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2868.0	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #1	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2772.6	Standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #1	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3488.9	Standard polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #2	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2782.1	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #2	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2652.1	Standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #2	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	3018.3	Standard polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #3	CNC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	2842.2	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #3	CNC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	2809.2	Standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #3	CNC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	3492.2	Standard polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2760.0	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2654.7	Standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	3266.7	Standard polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #5	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2828.5	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #5	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2717.2	Standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #5	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	3135.1	Standard polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #6	CN(C1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2961.2	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #6	CN(C1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2875.3	Standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #6	CN(C1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3572.5	Standard polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #7	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	2787.4	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #7	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	2756.8	Standard non polar	33892256
Hydroxyl frovatriptan,3TMS,isomer #7	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	3105.3	Standard polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2834.0	Semi standard non polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2728.8	Standard non polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2988.6	Standard polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2922.7	Semi standard non polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2904.8	Standard non polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3363.2	Standard polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2788.5	Semi standard non polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2800.5	Standard non polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2953.7	Standard polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2874.7	Semi standard non polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2857.5	Standard non polar	33892256
Hydroxyl frovatriptan,4TMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	3057.4	Standard polar	33892256
Hydroxyl frovatriptan,5TMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2863.1	Semi standard non polar	33892256
Hydroxyl frovatriptan,5TMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2871.8	Standard non polar	33892256
Hydroxyl frovatriptan,5TMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2914.2	Standard polar	33892256
Hydroxyl frovatriptan,1TBDMS,isomer #1	CNC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(N)=O)C=C3C2C1	3008.9	Semi standard non polar	33892256
Hydroxyl frovatriptan,1TBDMS,isomer #2	CNC1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3058.5	Semi standard non polar	33892256
Hydroxyl frovatriptan,1TBDMS,isomer #3	CN(C1CCC2NC3=C(O)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3032.4	Semi standard non polar	33892256
Hydroxyl frovatriptan,1TBDMS,isomer #4	CNC1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	2998.1	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #1	CNC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3248.4	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #1	CNC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3160.3	Standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #1	CNC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3677.6	Standard polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3285.2	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3193.7	Standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3782.6	Standard polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3191.8	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3055.4	Standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3449.1	Standard polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #4	CN(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3355.8	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #4	CN(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3278.3	Standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #4	CN(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3835.8	Standard polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #5	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3260.8	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #5	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3106.5	Standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #5	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3372.4	Standard polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #6	CNC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3310.8	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #6	CNC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3253.1	Standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #6	CNC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3805.6	Standard polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #7	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.4	Semi standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #7	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3138.8	Standard non polar	33892256
Hydroxyl frovatriptan,2TBDMS,isomer #7	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.1	Standard polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #1	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3526.2	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #1	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3476.8	Standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #1	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3645.4	Standard polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #2	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3389.7	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #2	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3334.3	Standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #2	CNC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3309.7	Standard polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #3	CNC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3484.8	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #3	CNC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3478.7	Standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #3	CNC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3610.9	Standard polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3448.3	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3323.3	Standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3481.6	Standard polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #5	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.6	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #5	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3415.3	Standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #5	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3405.9	Standard polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #6	CN(C1CCC2NC3=C(O)C=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	3600.1	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #6	CN(C1CCC2NC3=C(O)C=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	3569.4	Standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #6	CN(C1CCC2NC3=C(O)C=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	3703.8	Standard polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #7	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3474.4	Semi standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #7	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3425.9	Standard non polar	33892256
Hydroxyl frovatriptan,3TBDMS,isomer #7	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3337.5	Standard polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.6	Semi standard non polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.2	Standard non polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.6	Standard polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=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	3764.6	Semi standard non polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=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	3750.9	Standard non polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #2	CN(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=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	3607.0	Standard polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3576.6	Semi standard non polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3618.3	Standard non polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #3	CNC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3280.4	Standard polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3761.0	Semi standard non polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.4	Standard non polar	33892256
Hydroxyl frovatriptan,4TBDMS,isomer #4	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.3	Standard polar	33892256
Hydroxyl frovatriptan,5TBDMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3877.5	Semi standard non polar	33892256
Hydroxyl frovatriptan,5TBDMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3800.1	Standard non polar	33892256
Hydroxyl frovatriptan,5TBDMS,isomer #1	CN(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3323.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyl frovatriptan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001m-1390000000-7a688b0b36d41796922f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyl frovatriptan GC-MS (1 TMS) - 70eV, Positive	splash10-02t9-2096000000-c7f6d58d8dbbf95778bf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyl 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 - Hydroxyl frovatriptan 10V, Positive-QTOF	splash10-03dj-0090000000-40ee30e396aaf84f59b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 20V, Positive-QTOF	splash10-00kb-0090000000-64fda8b976eb42a41a26	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 40V, Positive-QTOF	splash10-0fsr-5980000000-9bd26fabe0001e1bf20e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 10V, Negative-QTOF	splash10-03di-0090000000-113afa15a1c47b073921	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 20V, Negative-QTOF	splash10-03di-1090000000-691f5ace7ebbb4e4e324	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 40V, Negative-QTOF	splash10-0006-9210000000-9fe9e83af333a8739fa0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 10V, Negative-QTOF	splash10-03di-0090000000-93a1e2c4d26b43b26bac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 20V, Negative-QTOF	splash10-03di-0090000000-134c370a4483fbeb3d13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 40V, Negative-QTOF	splash10-052u-4890000000-1919acfc8aab7d182202	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 10V, Positive-QTOF	splash10-03di-0090000000-931ff657f2b477bc1cc0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 20V, Positive-QTOF	splash10-03dj-0090000000-9bbafa691511f5cacd66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyl frovatriptan 40V, Positive-QTOF	splash10-01qi-0950000000-35589415770fc1a35a7a	2021-09-23	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

131770051

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 Hydroxyl frovatriptan (HMDB0061150)

MOL for HMDB0061150 (Hydroxyl frovatriptan)

3D MOL for HMDB0061150 (Hydroxyl frovatriptan)

3D SDF for HMDB0061150 (Hydroxyl frovatriptan)

3D-SDF for HMDB0061150 (Hydroxyl frovatriptan)

PDB for HMDB0061150 (Hydroxyl frovatriptan)

3D PDB for HMDB0061150 (Hydroxyl frovatriptan)

SMILES for HMDB0061150 (Hydroxyl frovatriptan)

INCHI for HMDB0061150 (Hydroxyl frovatriptan)

Structure for HMDB0061150 (Hydroxyl frovatriptan)

3D Structure for HMDB0061150 (Hydroxyl frovatriptan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra