Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 18:42:14 UTC

Update Date

2019-07-23 07:14:49 UTC

HMDB ID

HMDB0060670

Secondary Accession Numbers

HMDB60670

Metabolite Identification

Common Name

2-Hydroxyfelbamate

Description

2-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

HMDB0060670
     RDKit          3D
2-Hydroxyfelbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -0.5509    3.9798   -1.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    2.6257   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    2.4132   -2.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.6069   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    0.2748   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.7251   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -2.0185   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.6134    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.9526    0.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.9620    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -1.3283    1.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.6347    3.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -0.6454   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    0.2672    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.3190    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.5547    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -1.4931   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5225   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    4.3693   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    4.5793   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.1478   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.1140   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -2.4610   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.2944    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    0.4329    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -0.5932    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -2.3242    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.9761    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    1.0320    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.5778    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -2.2006   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.2366   -1.4514 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 15 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
   14.6724  -12.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6792  -11.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9578  -12.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3869  -12.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9647  -11.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3939  -11.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2467  -12.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1015  -12.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9647  -10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3972  -10.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5322  -12.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161  -12.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6828   -9.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210  -12.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5287  -13.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5272  -12.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161  -13.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6724  -13.2846    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
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060670

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
VTXNIAJKDLEHGX-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O5

> <MOLECULAR_WEIGHT>
254.2393

> <EXACT_MASS>
254.090271568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.250476085470467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
0.024387561666666828

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.960410849682624

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.508794079253693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8874955203360537

> <JCHEM_POLAR_SURFACE_AREA>
124.87000000000002

> <JCHEM_REFRACTIVITY>
60.6747

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060670
     RDKit          3D
2-Hydroxyfelbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -0.5509    3.9798   -1.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    2.6257   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    2.4132   -2.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.6069   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    0.2748   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.7251   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -2.0185   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.6134    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.9526    0.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.9620    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -1.3283    1.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.6347    3.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -0.6454   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    0.2672    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.3190    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.5547    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -1.4931   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5225   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    4.3693   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    4.5793   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.1478   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.1140   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -2.4610   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.2944    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    0.4329    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -0.5932    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -2.3242    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.9761    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    1.0320    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.5778    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -2.2006   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.2366   -1.4514 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 15 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      27.389 -23.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.401 -21.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.055 -24.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.722 -24.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.067 -20.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.735 -20.957   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.727 -23.252   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.056 -23.265   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      26.067 -19.405   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.741 -19.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.393 -24.009   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.390 -24.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.408 -18.642   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      22.066 -23.246   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      23.387 -25.555   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      32.718 -23.272   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      31.390 -25.580   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.389 -24.798   0.000  0.00  0.00           O+0
CONECT    1    2    3    4   18                                             
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                                                       
CONECT   14   11                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    1                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0060670
HETATM    1  N1  UNL     1      -0.551   3.980  -1.348  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.795   2.626  -1.671  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.412   2.413  -2.752  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.373   1.607  -0.842  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.634   0.275  -1.232  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.131  -0.725  -0.262  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.382  -2.018  -0.774  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.842  -0.613   1.108  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.185  -0.953   0.824  1.00  0.00           O  
HETATM   10  C5  UNL     1      -3.108  -0.962   1.883  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.469  -1.328   1.662  1.00  0.00           N  
HETATM   12  O5  UNL     1      -2.664  -0.635   3.003  1.00  0.00           O  
HETATM   13  C6  UNL     1       1.335  -0.645  -0.113  1.00  0.00           C  
HETATM   14  C7  UNL     1       1.958   0.267   0.704  1.00  0.00           C  
HETATM   15  C8  UNL     1       3.330   0.319   0.840  1.00  0.00           C  
HETATM   16  C9  UNL     1       4.129  -0.555   0.148  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.527  -1.493  -0.691  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.159  -1.523  -0.805  1.00  0.00           C  
HETATM   19  H1  UNL     1       0.408   4.369  -1.431  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.328   4.579  -1.018  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.741   0.148  -1.329  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.180   0.114  -2.213  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.150  -2.461  -0.340  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.434  -1.294   1.846  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.723   0.433   1.409  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.185  -0.593   1.622  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.740  -2.324   1.537  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.380   0.976   1.260  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.828   1.032   1.484  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.199  -0.578   0.201  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.102  -2.201  -1.258  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.673  -2.237  -1.451  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    8   13
CONECT    7   23
CONECT    8    9   24   25
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   26   27
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   32
END

HMDB0060670
     RDKit          3D
2-Hydroxyfelbamate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -0.5509    3.9798   -1.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    2.6257   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    2.4132   -2.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.6069   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    0.2748   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.7251   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -2.0185   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.6134    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.9526    0.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.9620    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -1.3283    1.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.6347    3.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -0.6454   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    0.2672    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.3190    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.5547    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -1.4931   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5225   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    4.3693   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    4.5793   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.1478   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.1140   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -2.4610   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.2944    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    0.4329    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -0.5932    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -2.3242    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.9761    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    1.0320    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.5778    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -2.2006   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.2366   -1.4514 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxyfelbamic acid	Generator

Chemical Formula

C₁₁H₁₄N₂O₅

Average Molecular Weight

254.2393

Monoisotopic Molecular Weight

254.090271568

IUPAC Name

3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate

Traditional Name

3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

VTXNIAJKDLEHGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Not Available

Direct Parent

Glycerolipids

Alternative Parents

Substituents

Glycerolipid
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Carbamic acid ester
Carbonic acid derivative
Organic oxide
Aromatic alcohol
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

glycerolipid (CHEBI:80583 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060670)

Organ

Liver (HMDB: HMDB0060670)
Kidney (HMDB: HMDB0060670)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060670)

Source

Endogenous

Endogenous (HMDB: HMDB0060670)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Felbamate Metabolism Pathway (PathBank: SMP0000633)

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	3.24 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	0.024	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-3.9	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	60.67 m³·mol⁻¹	ChemAxon
Polarizability	24.25 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]+	158.488	31661259
DarkChem	[M-H]-	151.244	31661259
DeepCCS	[M+H]+	152.779	30932474
DeepCCS	[M-H]-	150.383	30932474
DeepCCS	[M-2H]-	183.567	30932474
DeepCCS	[M+Na]+	158.779	30932474
AllCCS	[M+H]+	155.2	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	154.7	32859911
AllCCS	[M+HCOO]-	155.0	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.	2.88 minutes	32390414
Predicted by Siyang on May 30, 2022	10.031 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	536.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	76.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.1 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	292.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	885.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	633.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	47.6 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	670.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	504.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	453.5 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	335.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyfelbamate	NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1	3498.8	Standard polar	33892256
2-Hydroxyfelbamate	NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1	2177.3	Standard non polar	33892256
2-Hydroxyfelbamate	NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1	2372.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyfelbamate,1TMS,isomer #1	C[Si](C)(C)OC(COC(N)=O)(COC(N)=O)C1=CC=CC=C1	2329.9	Semi standard non polar	33892256
2-Hydroxyfelbamate,1TMS,isomer #2	C[Si](C)(C)NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1	2347.7	Semi standard non polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C)C1=CC=CC=C1	2345.9	Semi standard non polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C)C1=CC=CC=C1	2251.4	Standard non polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C)C1=CC=CC=C1	3341.8	Standard polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C)C1=CC=CC=C1	2432.8	Semi standard non polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C)C1=CC=CC=C1	2340.1	Standard non polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C)C1=CC=CC=C1	3046.2	Standard polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C	2415.0	Semi standard non polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C	2348.3	Standard non polar	33892256
2-Hydroxyfelbamate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C	3438.7	Standard polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	2440.9	Semi standard non polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	2359.6	Standard non polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	2859.2	Standard polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #2	C[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2384.1	Semi standard non polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #2	C[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2376.8	Standard non polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #2	C[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	3172.1	Standard polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #3	C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2471.9	Semi standard non polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #3	C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2433.0	Standard non polar	33892256
2-Hydroxyfelbamate,3TMS,isomer #3	C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2890.4	Standard polar	33892256
2-Hydroxyfelbamate,4TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	2460.4	Semi standard non polar	33892256
2-Hydroxyfelbamate,4TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	2460.1	Standard non polar	33892256
2-Hydroxyfelbamate,4TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	2697.1	Standard polar	33892256
2-Hydroxyfelbamate,4TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	2531.3	Semi standard non polar	33892256
2-Hydroxyfelbamate,4TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	2531.8	Standard non polar	33892256
2-Hydroxyfelbamate,4TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	2748.8	Standard polar	33892256
2-Hydroxyfelbamate,5TMS,isomer #1	C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2544.0	Semi standard non polar	33892256
2-Hydroxyfelbamate,5TMS,isomer #1	C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2579.0	Standard non polar	33892256
2-Hydroxyfelbamate,5TMS,isomer #1	C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2582.2	Standard polar	33892256
2-Hydroxyfelbamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC(N)=O)(COC(N)=O)C1=CC=CC=C1	2560.9	Semi standard non polar	33892256
2-Hydroxyfelbamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1	2604.4	Semi standard non polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2822.6	Semi standard non polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2641.7	Standard non polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3380.2	Standard polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2921.5	Semi standard non polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2670.7	Standard non polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3170.6	Standard polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2875.6	Semi standard non polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2735.2	Standard non polar	33892256
2-Hydroxyfelbamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3437.5	Standard polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3105.6	Semi standard non polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2843.6	Standard non polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3106.8	Standard polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3073.8	Semi standard non polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2938.8	Standard non polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3299.2	Standard polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3126.6	Semi standard non polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2945.9	Standard non polar	33892256
2-Hydroxyfelbamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3125.7	Standard polar	33892256
2-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)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3318.3	Semi standard non polar	33892256
2-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)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3125.7	Standard non polar	33892256
2-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)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3026.4	Standard polar	33892256
2-Hydroxyfelbamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3356.3	Semi standard non polar	33892256
2-Hydroxyfelbamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3226.5	Standard non polar	33892256
2-Hydroxyfelbamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3056.8	Standard polar	33892256
2-Hydroxyfelbamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(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)C1=CC=CC=C1	3540.6	Semi standard non polar	33892256
2-Hydroxyfelbamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(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)C1=CC=CC=C1	3381.7	Standard non polar	33892256
2-Hydroxyfelbamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(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)C1=CC=CC=C1	2991.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyfelbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4900000000-e64790487bb9bf29bc89	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyfelbamate GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9670000000-a7e878aa1de866e0d966	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyfelbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-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 - 2-Hydroxyfelbamate 10V, Positive-QTOF	splash10-0a4i-2090000000-f45de0aa0f3b0d745418	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 20V, Positive-QTOF	splash10-002f-9570000000-d3340d2b345daa30ae1f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 40V, Positive-QTOF	splash10-01ox-9200000000-aff6a8c272935780c22c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 10V, Negative-QTOF	splash10-0006-9020000000-d8edc3ecd17da66fc811	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 20V, Negative-QTOF	splash10-0006-9000000000-5c9fdca6ac6c1defe453	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 40V, Negative-QTOF	splash10-0006-9000000000-cb67ddd0f68c3e58e944	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 10V, Negative-QTOF	splash10-03xr-3930000000-4b44fa0000e49c1d0830	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 20V, Negative-QTOF	splash10-01ox-9000000000-52c1abfe212b9d36271d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 10V, Positive-QTOF	splash10-0a73-0690000000-385ca71994439a51775b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 20V, Positive-QTOF	splash10-00tf-0920000000-87c90570da6a0f1a6221	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 40V, Positive-QTOF	splash10-002f-9410000000-20ff0ae1a66047d1f26e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

C16582

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10400039

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Hydroxyfelbamate (HMDB0060670)

MOL for HMDB0060670 (2-Hydroxyfelbamate)

3D MOL for HMDB0060670 (2-Hydroxyfelbamate)

3D SDF for HMDB0060670 (2-Hydroxyfelbamate)

3D-SDF for HMDB0060670 (2-Hydroxyfelbamate)

PDB for HMDB0060670 (2-Hydroxyfelbamate)

3D PDB for HMDB0060670 (2-Hydroxyfelbamate)

SMILES for HMDB0060670 (2-Hydroxyfelbamate)

INCHI for HMDB0060670 (2-Hydroxyfelbamate)

Structure for HMDB0060670 (2-Hydroxyfelbamate)

3D Structure for HMDB0060670 (2-Hydroxyfelbamate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra