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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:51:11 UTC

Update Date

2021-09-14 15:46:26 UTC

HMDB ID

HMDB0061151

Secondary Accession Numbers

HMDB61151

Metabolite Identification

Common Name

Hydroxylated N-acetyl desmethyl frovatriptan

Description

Hydroxylated 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. Hydroxylated N-acetyl desmethyl frovatriptan is a strong basic compound (based on its pKa). Hydroxylated 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

HMDB0061151
     RDKit          3D
Hydroxylated N-acetyl desmethyl frovatriptan
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5249    2.4436    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.6035    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.6964    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.6968    0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -0.1510   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.5981    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.4638   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -2.1393   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -2.6320   -1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.5493   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -1.4496    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -2.5966    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.2303    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.9525    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.2511    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.4230    0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    2.3372    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    0.8461   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.3882   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.6698   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    0.1586   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    2.7136    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    1.9287    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    3.4215    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.6189   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.0734    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -1.9829    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.6926    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.4215   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -3.5189   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -2.6175   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -3.6225   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -3.5281    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.1340    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    3.8881    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    3.8715   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    1.7662   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -0.4545   -2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.0730   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.2226   -1.5794 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21  5  1  0
 20  8  1  0
 19 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
M  END


  Mrv0541 07221312512D          

 21 23  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
    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
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061151

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)

> <INCHI_KEY>
CDCOGHQILPZANE-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O3

> <MOLECULAR_WEIGHT>
289.3297

> <EXACT_MASS>
289.142641489

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.190747105588997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.35685328999999943

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.275205456368575

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.456229743473296

> <JCHEM_PKA_STRONGEST_BASIC>
3.444262735824277

> <JCHEM_POLAR_SURFACE_AREA>
104.45

> <JCHEM_REFRACTIVITY>
79.6047

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061151
     RDKit          3D
Hydroxylated N-acetyl desmethyl frovatriptan
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5249    2.4436    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.6035    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.6964    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.6968    0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -0.1510   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.5981    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.4638   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -2.1393   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -2.6320   -1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.5493   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -1.4496    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -2.5966    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.2303    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.9525    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.2511    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.4230    0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    2.3372    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    0.8461   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.3882   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.6698   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    0.1586   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    2.7136    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    1.9287    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    3.4215    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.6189   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.0734    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -1.9829    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.6926    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.4215   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -3.5189   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -2.6175   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -3.6225   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -3.5281    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.1340    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    3.8881    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    3.8715   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    1.7662   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -0.4545   -2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.0730   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.2226   -1.5794 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21  5  1  0
 20  8  1  0
 19 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  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
HETATM   21  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   21                                                  
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                                                            
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0061151
HETATM    1  C1  UNL     1       3.525   2.444   1.929  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.419   1.603   1.467  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.302   1.696   2.043  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.576   0.697   0.396  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.529  -0.151  -0.099  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.824  -1.598   0.054  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.468  -2.464  -1.095  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.182  -2.139  -1.790  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.995  -2.632  -1.133  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.716  -1.549  -0.567  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.781  -1.450   0.309  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.374  -2.597   0.830  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.290  -0.230   0.697  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.737   0.952   0.209  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.242   2.251   0.591  1.00  0.00           C  
HETATM   16  N3  UNL     1      -2.655   3.423   0.075  1.00  0.00           N  
HETATM   17  O3  UNL     1      -4.201   2.337   1.381  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.673   0.846  -0.666  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.174  -0.388  -1.045  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.045  -0.670  -1.969  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.131   0.159  -1.508  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.171   2.714   1.043  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.218   1.929   2.636  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.175   3.422   2.327  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.513   0.619  -0.087  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.621   0.073   0.535  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.401  -1.983   1.009  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.942  -1.693   0.200  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.282  -2.421  -1.849  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.412  -3.519  -0.760  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.222  -2.617  -2.791  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.313  -3.622  -1.058  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.075  -3.528   0.608  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.122  -0.134   1.382  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.915   3.888   0.657  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.884   3.872  -0.827  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.237   1.766  -1.051  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.339  -0.455  -2.990  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.983  -0.073  -2.176  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.876   1.223  -1.579  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4
CONECT    4    5   25
CONECT    5    6   21   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   20   31
CONECT    9   10   32
CONECT   10   11   11   19
CONECT   11   12   13
CONECT   12   33
CONECT   13   14   14   34
CONECT   14   15   18
CONECT   15   16   17   17
CONECT   16   35   36
CONECT   18   19   19   37
CONECT   19   20
CONECT   20   21   38
CONECT   21   39   40
END

HMDB0061151
     RDKit          3D
Hydroxylated N-acetyl desmethyl frovatriptan
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5249    2.4436    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.6035    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.6964    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.6968    0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -0.1510   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.5981    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.4638   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -2.1393   -1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -2.6320   -1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.5493   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -1.4496    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -2.5966    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.2303    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.9525    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.2511    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.4230    0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    2.3372    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    0.8461   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.3882   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.6698   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    0.1586   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    2.7136    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    1.9287    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    3.4215    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.6189   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.0734    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -1.9829    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.6926    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.4215   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -3.5189   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -2.6175   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -3.6225   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -3.5281    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.1340    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    3.8881    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    3.8715   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    1.7662   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -0.4545   -2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.0730   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    1.2226   -1.5794 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21  5  1  0
 20  8  1  0
 19 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉N₃O₃

Average Molecular Weight

289.3297

Monoisotopic Molecular Weight

289.142641489

IUPAC Name

3-acetamido-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)

InChI Key

CDCOGHQILPZANE-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
Acetamide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen 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: HMDB0061151)

Organ

Liver (HMDB: HMDB0061151)
Kidney (HMDB: HMDB0061151)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061151)

Cellular substructure

Cytoplasm (HMDB: HMDB0061151)

Source

Endogenous

Endogenous (HMDB: HMDB0061151)

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	0.57 g/L	ALOGPS
logP	0.9	ALOGPS
logP	-0.36	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	3.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	104.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.6 m³·mol⁻¹	ChemAxon
Polarizability	31.19 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]+	170.985	31661259
DarkChem	[M-H]-	167.218	31661259
DeepCCS	[M+H]+	166.211	30932474
DeepCCS	[M-H]-	163.853	30932474
DeepCCS	[M-2H]-	197.404	30932474
DeepCCS	[M+Na]+	172.619	30932474
AllCCS	[M+H]+	168.0	32859911
AllCCS	[M+H-H2O]+	164.7	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	171.9	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.81 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9462 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1263.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	250.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	329.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	477.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	681.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	247.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	950.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	406.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	418.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	282.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxylated N-acetyl desmethyl frovatriptan	CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O	4358.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan	CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O	2947.2	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan	CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O	3239.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxylated N-acetyl desmethyl frovatriptan,1TMS,isomer #1	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(N)=O)C=C3C2C1	3081.7	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,1TMS,isomer #2	CC(=O)NC1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1	3101.6	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,1TMS,isomer #3	CC(=O)N(C1CCC2NC3=C(O)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	2949.1	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,1TMS,isomer #4	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C	3018.9	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #1	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1	3119.3	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #1	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1	2860.8	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #1	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1	4153.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #2	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	2987.5	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #2	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	2835.0	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #2	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C	4172.5	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2956.0	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2696.3	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	3756.5	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #4	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3021.6	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #4	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2869.9	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #4	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	4258.1	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #5	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	3039.9	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #5	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	2765.6	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #5	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	3653.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #6	CC(=O)NC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	3142.6	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #6	CC(=O)NC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	2948.9	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #6	CC(=O)NC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	4348.1	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #7	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2921.8	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #7	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2754.9	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TMS,isomer #7	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	3844.5	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #1	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3040.8	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #1	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2919.9	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #1	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3835.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	3011.9	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	2787.2	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #2	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	3375.5	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #3	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	3118.0	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #3	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	2972.1	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #3	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1	3910.8	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2877.5	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	2782.4	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #4	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	3602.9	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #5	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2972.3	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #5	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	2839.1	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #5	CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	3427.2	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #6	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3084.9	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #6	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	2998.4	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #6	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C	3928.8	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #7	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	3022.2	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #7	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	2899.2	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TMS,isomer #7	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1N2[Si](C)(C)C	3460.9	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #1	CC(=O)N(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	2984.8	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #1	CC(=O)N(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	2871.7	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #1	CC(=O)N(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	3239.8	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #2	CC(=O)N(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	3048.0	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #2	CC(=O)N(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	3045.9	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #2	CC(=O)N(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	3660.2	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #3	CC(=O)NC1CCC2C(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	2984.8	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #3	CC(=O)NC1CCC2C(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	2926.2	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #3	CC(=O)NC1CCC2C(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	3263.0	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #4	CC(=O)N(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	3001.1	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #4	CC(=O)N(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	2982.2	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TMS,isomer #4	CC(=O)N(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	3311.3	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,5TMS,isomer #1	CC(=O)N(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	2983.8	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,5TMS,isomer #1	CC(=O)N(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	3007.9	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,5TMS,isomer #1	CC(=O)N(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	3136.1	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,1TBDMS,isomer #1	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(N)=O)C=C3C2C1	3314.0	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,1TBDMS,isomer #2	CC(=O)NC1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3356.5	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,1TBDMS,isomer #3	CC(=O)N(C1CCC2NC3=C(O)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3175.7	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,1TBDMS,isomer #4	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3287.4	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #1	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3571.3	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #1	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	3324.3	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #1	CC(=O)NC1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1	4073.9	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3405.8	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	3305.7	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #2	CC(=O)N(C1CCC2NC3=C(O[Si](C)(C)C(C)(C)C)C=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C	4113.7	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3470.4	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3165.0	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #3	CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3830.0	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #4	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3498.5	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #4	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	3372.6	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #4	CC(=O)N(C1CCC2NC3=C(O)C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C	4145.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #5	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3541.9	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #5	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3226.3	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #5	CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC(O)=C1N2[Si](C)(C)C(C)(C)C	3730.5	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #6	CC(=O)NC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3600.3	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #6	CC(=O)NC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	3399.4	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #6	CC(=O)NC1CCC2NC3=C(O)C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1	4224.2	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #7	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.3	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #7	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3231.2	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,2TBDMS,isomer #7	CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3871.6	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #1	CC(=O)N(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	3619.0	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #1	CC(=O)N(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	3577.3	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #1	CC(=O)N(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	3902.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #2	CC(=O)NC1CCC2C(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	3660.2	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #2	CC(=O)NC1CCC2C(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	3432.8	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #2	CC(=O)NC1CCC2C(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	3604.6	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #3	CC(=O)NC1CCC2NC3=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	3766.6	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #3	CC(=O)NC1CCC2NC3=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	3609.7	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #3	CC(=O)NC1CCC2NC3=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	3939.1	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #4	CC(=O)N(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	3550.3	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #4	CC(=O)N(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	3419.6	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #4	CC(=O)N(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	3754.6	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #5	CC(=O)N(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	3631.5	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #5	CC(=O)N(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	3499.3	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #5	CC(=O)N(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	3642.6	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #6	CC(=O)N(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	3721.9	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #6	CC(=O)N(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	3652.7	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #6	CC(=O)N(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	3963.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #7	CC(=O)NC1CCC2C(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	3749.7	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #7	CC(=O)NC1CCC2C(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	3521.7	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,3TBDMS,isomer #7	CC(=O)NC1CCC2C(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	3629.8	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #1	CC(=O)N(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	3743.0	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #1	CC(=O)N(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	3648.7	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #1	CC(=O)N(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	3574.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #2	CC(=O)N(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	3835.6	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #2	CC(=O)N(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	3848.7	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #2	CC(=O)N(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	3836.4	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,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(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3835.5	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,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(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3702.8	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,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(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	3546.2	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #4	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(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3829.3	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #4	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(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3755.4	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,4TBDMS,isomer #4	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(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3568.9	Standard polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,5TBDMS,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(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3922.9	Semi standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,5TBDMS,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(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3905.2	Standard non polar	33892256
Hydroxylated N-acetyl desmethyl frovatriptan,5TBDMS,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(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3511.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-2590000000-db330d84efcd77bda8d3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan GC-MS (1 TMS) - 70eV, Positive	splash10-0002-3095000000-b43f462d73eaa623af2e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxylated 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 - Hydroxylated N-acetyl desmethyl frovatriptan 10V, Positive-QTOF	splash10-006y-0090000000-5bead8933f25eb5b7535	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 20V, Positive-QTOF	splash10-00ea-0090000000-b5575efbfdf361a5bbb0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 40V, Positive-QTOF	splash10-0f7x-5790000000-eadaa16a4914da05a96d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 10V, Negative-QTOF	splash10-000i-0090000000-6f0bcc77be81b8126474	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 20V, Negative-QTOF	splash10-000b-2090000000-370941388f76bfdce6b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 40V, Negative-QTOF	splash10-0006-9010000000-40fbd660d7a2caa294f9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 10V, Negative-QTOF	splash10-0a4r-9070000000-4116a3310070e5c6d808	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 20V, Negative-QTOF	splash10-0pbj-6090000000-575c1cb18a6ba0b75817	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 40V, Negative-QTOF	splash10-0006-9360000000-be43f5176b134902ee63	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 10V, Positive-QTOF	splash10-0006-0090000000-007011e2da0e035148a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 20V, Positive-QTOF	splash10-00ec-0090000000-754e354e7a29ac2d413b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylated N-acetyl desmethyl frovatriptan 40V, Positive-QTOF	splash10-001i-1950000000-c44391242c53b1de2ed7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

131770052

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 Hydroxylated N-acetyl desmethyl frovatriptan (HMDB0061151)

MOL for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D MOL for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D SDF for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D-SDF for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

PDB for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D PDB for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

SMILES for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

INCHI for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

Structure for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D Structure for HMDB0061151 (Hydroxylated N-acetyl desmethyl frovatriptan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra