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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 18:42:09 UTC

Update Date

2019-07-23 07:14:49 UTC

HMDB ID

HMDB0060669

Secondary Accession Numbers

HMDB60669

Metabolite Identification

Common Name

p-Hydroxyfelbamate

Description

p-Hydroxyfelbamate is a metabolite of felbamate. Felbamate (marketed under the brand name Felbatol by MedPointe) is an anti-epileptic drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. However, an increased risk of potentially fatal aplastic anemia and/or liver failure limit the drugs usage to severe refractory epilepsy. (Wikipedia)

Structure

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

HMDB0060669
     RDKit          3D
p-Hydroxyfelbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.9142    0.7400    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    0.0515    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.9965   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.4361    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -0.2189    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -0.3117   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.0916   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.8418    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    3.1514   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    3.9741    0.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    3.6196   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -1.0629   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.6612    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -1.3697    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.4756    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -3.1747    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -2.8798   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.1843   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    0.2583    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    1.7066   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.3462    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -1.2472    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.8109   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.1017   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.5863   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    3.8373    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    4.7015    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.2190    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.0208    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -3.9942   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.7570   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -2.4974   -1.6821 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
  9 11  2  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

 
  Mrv0541 06181311422D          
 
 18 18  0  0  0  0            999 V2000
   14.6709  -12.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777  -12.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562  -13.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3854  -13.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9631  -11.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3923  -11.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452  -12.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999  -12.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9631  -10.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3957  -10.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5306  -13.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8146  -13.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6812  -10.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194  -12.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5271  -14.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258  -12.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8146  -14.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836   -9.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 10 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060669

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16)

> <INCHI_KEY>
PXBZEVLDFAKFLV-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O5

> <MOLECULAR_WEIGHT>
254.2393

> <EXACT_MASS>
254.090271568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.483040264049862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carbamoyloxy)-2-(4-hydroxyphenyl)propyl carbamate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.3760026220000001

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.070114434225896

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498221053413399

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958508837746014

> <JCHEM_POLAR_SURFACE_AREA>
124.87000000000002

> <JCHEM_REFRACTIVITY>
61.56770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(carbamoyloxy)-2-(4-hydroxyphenyl)propyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060669
     RDKit          3D
p-Hydroxyfelbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.9142    0.7400    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    0.0515    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.9965   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.4361    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -0.2189    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -0.3117   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.0916   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.8418    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    3.1514   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    3.9741    0.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    3.6196   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -1.0629   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.6612    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -1.3697    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.4756    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -3.1747    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -2.8798   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.1843   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    0.2583    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    1.7066   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.3462    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -1.2472    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.8109   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.1017   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.5863   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    3.8373    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    4.7015    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.2190    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.0208    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -3.9942   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.7570   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -2.4974   -1.6821 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
  9 11  2  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 18-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-13         0                                  
HETATM    1  C   UNK     0      27.386 -24.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.398 -22.574   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.052 -24.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.719 -24.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.065 -21.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.732 -21.804   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.724 -24.100   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.053 -24.113   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      26.065 -20.253   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.739 -20.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.390 -24.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.387 -24.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.405 -19.489   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      22.063 -24.094   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      23.384 -26.402   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      32.715 -24.119   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      31.387 -26.428   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.409 -17.931   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11    7   14   15                                                  
CONECT   12    8   16   17                                                  
CONECT   13    9   10   18                                                  
CONECT   14   11                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0060669
HETATM    1  N1  UNL     1       4.914   0.740   0.128  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.676   0.051   0.162  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.549  -0.997  -0.547  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.596   0.436   0.909  1.00  0.00           O  
HETATM    5  C2  UNL     1       1.365  -0.219   0.964  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.671  -0.312  -0.360  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.430   1.092  -0.868  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.371   1.842   0.013  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.676   3.151  -0.323  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.473   3.974   0.503  1.00  0.00           N  
HETATM   11  O4  UNL     1      -0.227   3.620  -1.399  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.600  -1.063  -0.187  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.542  -0.661   0.735  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.739  -1.370   0.896  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.984  -2.476   0.132  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.177  -3.175   0.298  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.042  -2.880  -0.791  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.865  -2.184  -0.951  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.763   0.258   0.482  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.020   1.707  -0.233  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.706   0.346   1.652  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.431  -1.247   1.378  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.295  -0.811  -1.138  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.045   1.102  -1.869  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.432   1.586  -0.898  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.439   3.837   1.550  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.082   4.702   0.085  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.372   0.219   1.359  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.451  -1.021   1.630  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.411  -3.994  -0.234  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.241  -3.757  -1.394  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.111  -2.497  -1.682  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   21   22
CONECT    6    7   12   23
CONECT    7    8   24   25
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   26   27
CONECT   12   13   13   18
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   17
CONECT   16   30
CONECT   17   18   18   31
CONECT   18   32
END

HMDB0060669
     RDKit          3D
p-Hydroxyfelbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
    4.9142    0.7400    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    0.0515    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.9965   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.4361    0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -0.2189    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -0.3117   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    1.0916   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.8418    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    3.1514   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    3.9741    0.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    3.6196   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -1.0629   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.6612    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -1.3697    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.4756    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -3.1747    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -2.8798   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.1843   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    0.2583    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    1.7066   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.3462    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -1.2472    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.8109   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.1017   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.5863   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    3.8373    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    4.7015    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.2190    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.0208    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -3.9942   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.7570   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -2.4974   -1.6821 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
  9 11  2  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-Hydroxyfelbamic acid	Generator

Chemical Formula

C₁₁H₁₄N₂O₅

Average Molecular Weight

254.2393

Monoisotopic Molecular Weight

254.090271568

IUPAC Name

3-(carbamoyloxy)-2-(4-hydroxyphenyl)propyl carbamate

Traditional Name

3-(carbamoyloxy)-2-(4-hydroxyphenyl)propyl carbamate

CAS Registry Number

Not Available

SMILES

NC(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16)

InChI Key

PXBZEVLDFAKFLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:80584 )

Ontology

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	0.51 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.38	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	61.57 m³·mol⁻¹	ChemAxon
Polarizability	24.48 Å³	ChemAxon
Number of Rings	1	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]+	160.021	31661259
DarkChem	[M-H]-	152.23	31661259
DeepCCS	[M+H]+	162.21	30932474
DeepCCS	[M-H]-	159.852	30932474
DeepCCS	[M-2H]-	192.905	30932474
DeepCCS	[M+Na]+	168.303	30932474
AllCCS	[M+H]+	155.2	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.4	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	155.5	32859911
AllCCS	[M+HCOO]-	155.8	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.	2.78 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6798 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	649.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	225.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	88.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.5 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	267.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	836.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	631.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	83.5 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	732.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	163.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	527.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	460.8 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	339.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Hydroxyfelbamate	NC(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1	3539.1	Standard polar	33892256
p-Hydroxyfelbamate	NC(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1	2406.6	Standard non polar	33892256
p-Hydroxyfelbamate	NC(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1	2470.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Hydroxyfelbamate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(COC(N)=O)COC(N)=O)C=C1	2452.5	Semi standard non polar	33892256
p-Hydroxyfelbamate,1TMS,isomer #2	C[Si](C)(C)NC(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1	2543.6	Semi standard non polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(N)=O)C1=CC=C(O[Si](C)(C)C)C=C1	2521.0	Semi standard non polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(N)=O)C1=CC=C(O[Si](C)(C)C)C=C1	2366.6	Standard non polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(N)=O)C1=CC=C(O[Si](C)(C)C)C=C1	3539.0	Standard polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)C1=CC=C(O)C=C1	2572.5	Semi standard non polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)C1=CC=C(O)C=C1	2487.0	Standard non polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)C1=CC=C(O)C=C1	3459.9	Standard polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1)[Si](C)(C)C	2667.6	Semi standard non polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1)[Si](C)(C)C	2476.9	Standard non polar	33892256
p-Hydroxyfelbamate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1)[Si](C)(C)C	3931.2	Standard polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2580.6	Semi standard non polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2489.6	Standard non polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3011.3	Standard polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(COC(N)=O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2559.8	Semi standard non polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(COC(N)=O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2471.4	Standard non polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(COC(N)=O)COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3343.1	Standard polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #3	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C1	2665.8	Semi standard non polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #3	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C1	2584.9	Standard non polar	33892256
p-Hydroxyfelbamate,3TMS,isomer #3	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C1	3129.4	Standard polar	33892256
p-Hydroxyfelbamate,4TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2588.2	Semi standard non polar	33892256
p-Hydroxyfelbamate,4TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2577.8	Standard non polar	33892256
p-Hydroxyfelbamate,4TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2830.2	Standard polar	33892256
p-Hydroxyfelbamate,4TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	2700.4	Semi standard non polar	33892256
p-Hydroxyfelbamate,4TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	2701.6	Standard non polar	33892256
p-Hydroxyfelbamate,4TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C	2897.9	Standard polar	33892256
p-Hydroxyfelbamate,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2683.8	Semi standard non polar	33892256
p-Hydroxyfelbamate,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2683.5	Standard non polar	33892256
p-Hydroxyfelbamate,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2694.0	Standard polar	33892256
p-Hydroxyfelbamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(COC(N)=O)COC(N)=O)C=C1	2697.5	Semi standard non polar	33892256
p-Hydroxyfelbamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1	2818.1	Semi standard non polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3008.1	Semi standard non polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2801.7	Standard non polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3578.5	Standard polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3117.0	Semi standard non polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	2855.5	Standard non polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3397.0	Standard polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3057.2	Semi standard non polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2863.0	Standard non polar	33892256
p-Hydroxyfelbamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC(COC(N)=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3757.5	Standard polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3284.6	Semi standard non polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3041.8	Standard non polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3256.7	Standard polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(COC(N)=O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3262.0	Semi standard non polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(COC(N)=O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3063.8	Standard non polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(COC(N)=O)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3473.4	Standard polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3315.3	Semi standard non polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3117.4	Standard non polar	33892256
p-Hydroxyfelbamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3266.6	Standard polar	33892256
p-Hydroxyfelbamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3511.9	Semi standard non polar	33892256
p-Hydroxyfelbamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3282.3	Standard non polar	33892256
p-Hydroxyfelbamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3166.8	Standard polar	33892256
p-Hydroxyfelbamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3529.9	Semi standard non polar	33892256
p-Hydroxyfelbamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3369.3	Standard non polar	33892256
p-Hydroxyfelbamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3167.8	Standard polar	33892256
p-Hydroxyfelbamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3723.3	Semi standard non polar	33892256
p-Hydroxyfelbamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3539.7	Standard non polar	33892256
p-Hydroxyfelbamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3110.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyfelbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6910000000-3c71e91f0aeefe597caf	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyfelbamate GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9370000000-d51d598240e6069b493d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxyfelbamate 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 - p-Hydroxyfelbamate 10V, Positive-QTOF	splash10-0a4i-1190000000-76d8f564cffc2535a7f8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 20V, Positive-QTOF	splash10-0006-4940000000-47e225769dc9e338e14a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 40V, Positive-QTOF	splash10-01ox-9600000000-b53869998b263f483f03	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 10V, Negative-QTOF	splash10-0006-9020000000-fa7f85bf8bd2f53e06b5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 20V, Negative-QTOF	splash10-0006-9000000000-b24cac06efbb62f37934	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 40V, Negative-QTOF	splash10-0006-9000000000-2ee5360408949051d41d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 10V, Positive-QTOF	splash10-001i-0900000000-87204851c868948a6594	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 20V, Positive-QTOF	splash10-001i-0900000000-08c743fa0b4a4c2aa339	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 40V, Positive-QTOF	splash10-001m-3900000000-a37165d6e1f1b8773d94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 10V, Negative-QTOF	splash10-014i-4900000000-451e26f4415ede143b28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 20V, Negative-QTOF	splash10-0006-9000000000-d7b52c52acbe88b70ae6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxyfelbamate 40V, Negative-QTOF	splash10-0006-9100000000-f2b4ed30456a346f565c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Felbamate Metabolism Pathway		Not Available

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

C16584

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9921310

PDB ID

Not Available

ChEBI ID

80584

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 p-Hydroxyfelbamate (HMDB0060669)

MOL for HMDB0060669 (p-Hydroxyfelbamate)

3D MOL for HMDB0060669 (p-Hydroxyfelbamate)

3D SDF for HMDB0060669 (p-Hydroxyfelbamate)

3D-SDF for HMDB0060669 (p-Hydroxyfelbamate)

PDB for HMDB0060669 (p-Hydroxyfelbamate)

3D PDB for HMDB0060669 (p-Hydroxyfelbamate)

SMILES for HMDB0060669 (p-Hydroxyfelbamate)

INCHI for HMDB0060669 (p-Hydroxyfelbamate)

Structure for HMDB0060669 (p-Hydroxyfelbamate)

3D Structure for HMDB0060669 (p-Hydroxyfelbamate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra