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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:52 UTC

Update Date

2021-09-14 15:00:01 UTC

HMDB ID

HMDB0060872

Secondary Accession Numbers

HMDB60872

Metabolite Identification

Common Name

Sorafenib beta-D-Glucuronide

Description

Sorafenib beta-D-Glucuronide belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. Sorafenib beta-D-Glucuronide is a moderately basic compound (based on its pKa).

Structure

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

  Mrv0541 07041312042D          

 44 47  0  0  1  0            999 V2000
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  5 44  1  0  0  0  0
M  END

HMDB0060872
     RDKit          3D
Sorafenib beta-D-Glucuronide
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M  END

  Mrv0541 07041312042D          

 44 47  0  0  1  0            999 V2000
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   -1.1270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 21 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 18 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  2  0  0  0  0
 11 43  1  0  0  0  0
  9 44  2  0  0  0  0
  5 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060872

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)N([C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)/t19-,20-,21+,22-,24+/m0/s1

> <INCHI_KEY>
HALZWBPBJOJUOZ-QMDPOKHVSA-N

> <FORMULA>
C27H24ClF3N4O9

> <MOLECULAR_WEIGHT>
640.949

> <EXACT_MASS>
640.118390708

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
57.42348604653544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{1-[4-chloro-3-(trifluoromethyl)phenyl][(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)carbamoyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.9325448101288825

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.770386342564882

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.440585697694398

> <JCHEM_PKA_STRONGEST_BASIC>
2.012687183493197

> <JCHEM_POLAR_SURFACE_AREA>
190.77999999999997

> <JCHEM_REFRACTIVITY>
145.16369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{1-[4-chloro-3-(trifluoromethyl)phenyl][(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)carbamoyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060872
     RDKit          3D
Sorafenib beta-D-Glucuronide
 68 71  0  0  0  0  0  0  0  0999 V2000
    7.0911   -0.6658   -4.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3897    0.0842   -3.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785    0.2607   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -0.2137   -2.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    1.0114   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    1.1897    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    1.8903    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    2.0454    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    1.4865    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    2.2163    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.6943    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    0.4312    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.1800    1.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.3731    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    1.5401    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.3728    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -1.7268    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -2.7543   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -4.0610    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -4.4140    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -6.0977    2.1401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -3.3831    2.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -3.7414    3.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -4.4114    4.2499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -4.5479    4.3122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -2.6129    4.8004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -2.0727    2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.1838   -0.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3666    0.6410   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.5838   -2.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4559    1.3224   -3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.8743   -3.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    1.4096   -4.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    0.9884   -1.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6042   -0.1030   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    1.7967   -0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4202    3.1385   -0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    1.3847    0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4775    1.1196    1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.3010    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.2073    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    2.4188    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    2.2182    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    1.5248   -0.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270   -1.6342   -4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -0.8303   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268   -0.0926   -5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349    0.4899   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.7802   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.2342    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    2.3156    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.1863    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -2.5491   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -4.8821   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.2521    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807   -0.5497   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -0.4943   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826    0.9417   -4.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872    1.6373   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -0.5613   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372    1.6754    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    3.2983   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    2.2264    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050    0.1774    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.3268    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.3851    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    2.9714    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1249    2.6204    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 12 40  1  0
 40 41  2  0
  7 42  2  0
 42 43  1  0
 43 44  2  0
 44  5  1  0
 41  9  1  0
 27 17  1  0
 38 28  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  6 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 18 53  1  0
 19 54  1  0
 27 55  1  0
 28 56  1  6
 30 57  1  6
 33 58  1  0
 34 59  1  6
 35 60  1  0
 36 61  1  1
 37 62  1  0
 38 63  1  1
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  1  0
 43 68  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  F   UNK     0      -2.667   3.080   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0      -0.564   3.644   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0      -2.104   0.976   0.000  0.00  0.00           F+0
HETATM   42  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   18   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   33   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   14   43                                                       
CONECT   43   42   11                                                       
CONECT   44    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0060872
HETATM    1  C1  UNL     1       7.091  -0.666  -4.307  1.00  0.00           C  
HETATM    2  N1  UNL     1       7.390   0.084  -3.083  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.378   0.261  -2.111  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.245  -0.214  -2.288  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.671   1.011  -0.881  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.700   1.190   0.066  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.935   1.890   1.237  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.902   2.045   2.179  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.648   1.486   1.919  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.696   2.216   1.262  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.444   1.694   0.988  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.106   0.431   1.360  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.138  -0.180   1.125  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.274   0.373   0.508  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.284   1.540   0.082  1.00  0.00           O  
HETATM   16  N3  UNL     1      -2.478  -0.373   0.335  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.550  -1.727   0.794  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.649  -2.754  -0.126  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.719  -4.061   0.311  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.696  -4.414   1.647  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -2.788  -6.098   2.140  1.00  0.00          CL  
HETATM   22  C15 UNL     1      -2.597  -3.383   2.557  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.571  -3.741   3.998  1.00  0.00           C  
HETATM   24  F1  UNL     1      -3.777  -4.411   4.250  1.00  0.00           F  
HETATM   25  F2  UNL     1      -1.506  -4.548   4.312  1.00  0.00           F  
HETATM   26  F3  UNL     1      -2.611  -2.613   4.800  1.00  0.00           F  
HETATM   27  C17 UNL     1      -2.527  -2.073   2.130  1.00  0.00           C  
HETATM   28  C18 UNL     1      -3.651   0.184  -0.293  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.367   0.641  -1.597  1.00  0.00           O  
HETATM   30  C19 UNL     1      -4.563   0.584  -2.299  1.00  0.00           C  
HETATM   31  C20 UNL     1      -4.456   1.322  -3.593  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.373   1.874  -3.879  1.00  0.00           O  
HETATM   33  O6  UNL     1      -5.520   1.410  -4.478  1.00  0.00           O  
HETATM   34  C21 UNL     1      -5.757   0.988  -1.503  1.00  0.00           C  
HETATM   35  O7  UNL     1      -6.604  -0.103  -1.204  1.00  0.00           O  
HETATM   36  C22 UNL     1      -5.471   1.797  -0.285  1.00  0.00           C  
HETATM   37  O8  UNL     1      -5.420   3.139  -0.615  1.00  0.00           O  
HETATM   38  C23 UNL     1      -4.211   1.385   0.447  1.00  0.00           C  
HETATM   39  O9  UNL     1      -4.477   1.120   1.769  1.00  0.00           O  
HETATM   40  C24 UNL     1       2.083  -0.301   2.027  1.00  0.00           C  
HETATM   41  C25 UNL     1       3.327   0.207   2.303  1.00  0.00           C  
HETATM   42  C26 UNL     1       7.187   2.419   1.445  1.00  0.00           C  
HETATM   43  C27 UNL     1       8.139   2.218   0.469  1.00  0.00           C  
HETATM   44  N4  UNL     1       7.880   1.525  -0.674  1.00  0.00           N  
HETATM   45  H1  UNL     1       7.627  -1.634  -4.196  1.00  0.00           H  
HETATM   46  H2  UNL     1       5.999  -0.830  -4.374  1.00  0.00           H  
HETATM   47  H3  UNL     1       7.427  -0.093  -5.172  1.00  0.00           H  
HETATM   48  H4  UNL     1       8.335   0.490  -2.916  1.00  0.00           H  
HETATM   49  H5  UNL     1       4.713   0.780  -0.084  1.00  0.00           H  
HETATM   50  H6  UNL     1       2.912   3.234   0.941  1.00  0.00           H  
HETATM   51  H7  UNL     1       0.734   2.316   0.467  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.258  -1.186   1.445  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.672  -2.549  -1.204  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.797  -4.882  -0.418  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.449  -1.252   2.844  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.481  -0.550  -0.336  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.699  -0.494  -2.586  1.00  0.00           H  
HETATM   58  H14 UNL     1      -6.383   0.942  -4.226  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.387   1.637  -2.181  1.00  0.00           H  
HETATM   60  H16 UNL     1      -6.797  -0.561  -2.058  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.337   1.675   0.414  1.00  0.00           H  
HETATM   62  H18 UNL     1      -4.532   3.298  -1.049  1.00  0.00           H  
HETATM   63  H19 UNL     1      -3.490   2.226   0.402  1.00  0.00           H  
HETATM   64  H20 UNL     1      -4.705   0.177   1.946  1.00  0.00           H  
HETATM   65  H21 UNL     1       1.837  -1.327   2.340  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.079  -0.385   2.828  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.411   2.971   2.344  1.00  0.00           H  
HETATM   68  H24 UNL     1       9.125   2.620   0.606  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48
CONECT    3    4    4    5
CONECT    5    6    6   44
CONECT    6    7   49
CONECT    7    8   42   42
CONECT    8    9
CONECT    9   10   10   41
CONECT   10   11   50
CONECT   11   12   12   51
CONECT   12   13   40
CONECT   13   14   52
CONECT   14   15   15   16
CONECT   16   17   28
CONECT   17   18   18   27
CONECT   18   19   53
CONECT   19   20   20   54
CONECT   20   21   22
CONECT   22   23   27   27
CONECT   23   24   25   26
CONECT   27   55
CONECT   28   29   38   56
CONECT   29   30
CONECT   30   31   34   57
CONECT   31   32   32   33
CONECT   33   58
CONECT   34   35   36   59
CONECT   35   60
CONECT   36   37   38   61
CONECT   37   62
CONECT   38   39   63
CONECT   39   64
CONECT   40   41   41   65
CONECT   41   66
CONECT   42   43   67
CONECT   43   44   44   68
END

HMDB0060872
     RDKit          3D
Sorafenib beta-D-Glucuronide
 68 71  0  0  0  0  0  0  0  0999 V2000
    7.0911   -0.6658   -4.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3897    0.0842   -3.0827 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785    0.2607   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -0.2137   -2.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    1.0114   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    1.1897    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    1.8903    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    2.0454    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    1.4865    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    2.2163    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.6943    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    0.4312    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.1800    1.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.3731    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    1.5401    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.3728    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -1.7268    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -2.7543   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -4.0610    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -4.4140    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -6.0977    2.1401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -3.3831    2.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -3.7414    3.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -4.4114    4.2499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -4.5479    4.3122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -2.6129    4.8004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -2.0727    2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.1838   -0.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3666    0.6410   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.5838   -2.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4559    1.3224   -3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.8743   -3.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    1.4096   -4.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    0.9884   -1.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6042   -0.1030   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    1.7967   -0.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4202    3.1385   -0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    1.3847    0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4775    1.1196    1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.3010    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.2073    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    2.4188    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    2.2182    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    1.5248   -0.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270   -1.6342   -4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -0.8303   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268   -0.0926   -5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349    0.4899   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.7802   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.2342    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    2.3156    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.1863    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -2.5491   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -4.8821   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.2521    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807   -0.5497   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -0.4943   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826    0.9417   -4.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872    1.6373   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -0.5613   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372    1.6754    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    3.2983   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    2.2264    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050    0.1774    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.3268    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.3851    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    2.9714    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1249    2.6204    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 12 40  1  0
 40 41  2  0
  7 42  2  0
 42 43  1  0
 43 44  2  0
 44  5  1  0
 41  9  1  0
 27 17  1  0
 38 28  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  6 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 18 53  1  0
 19 54  1  0
 27 55  1  0
 28 56  1  6
 30 57  1  6
 33 58  1  0
 34 59  1  6
 35 60  1  0
 36 61  1  1
 37 62  1  0
 38 63  1  1
 39 64  1  0
 40 65  1  0
 41 66  1  0
 42 67  1  0
 43 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sorafenib b-D-glucuronide	Generator
Sorafenib β-D-glucuronide	Generator

Chemical Formula

C₂₇H₂₄ClF₃N₄O₉

Average Molecular Weight

640.949

Monoisotopic Molecular Weight

640.118390708

IUPAC Name

(2S,3S,4S,5R,6R)-6-{1-[4-chloro-3-(trifluoromethyl)phenyl][(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)carbamoyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{1-[4-chloro-3-(trifluoromethyl)phenyl][(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)carbamoyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)N([C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

InChI Identifier

InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)/t19-,20-,21+,22-,24+/m0/s1

InChI Key

HALZWBPBJOJUOZ-QMDPOKHVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

1-n-glucuronide
N-glucuronide
Hexose monosaccharide
Diaryl ether
Glycosyl compound
N-glycosyl compound
N-phenylurea
Trifluoromethylbenzene
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Chlorobenzene
Halobenzene
Pyridine
Pyran
Hydroxy acid
Aryl chloride
Oxane
Monosaccharide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxamide group
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organochloride
Organohalogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organofluoride
Organonitrogen compound
Organopnictogen compound
Alkyl fluoride
Alkyl halide
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060872)

Organ

Kidney (HMDB: HMDB0060872)
Liver (HMDB: HMDB0060872)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060872)

Cellular substructure

Cytoplasm (HMDB: HMDB0060872)

Source

Endogenous

Endogenous (HMDB: HMDB0060872)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Sorafenib Metabolism Pathway (PathBank: SMP0000648)

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	0.057 g/L	ALOGPS
logP	2.69	ALOGPS
logP	1.93	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	2.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	190.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.16 m³·mol⁻¹	ChemAxon
Polarizability	57.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	241.787	30932474
DeepCCS	[M-H]-	240.133	30932474
DeepCCS	[M-2H]-	274.17	30932474
DeepCCS	[M+Na]+	247.944	30932474
AllCCS	[M+H]+	232.9	32859911
AllCCS	[M+H-H2O]+	231.9	32859911
AllCCS	[M+NH4]+	233.7	32859911
AllCCS	[M+Na]+	234.0	32859911
AllCCS	[M-H]-	226.9	32859911
AllCCS	[M+Na-2H]-	228.5	32859911
AllCCS	[M+HCOO]-	230.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sorafenib beta-D-Glucuronide	CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)N([C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1	5813.9	Standard polar	33892256
Sorafenib beta-D-Glucuronide	CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)N([C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1	3755.0	Standard non polar	33892256
Sorafenib beta-D-Glucuronide	CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)N([C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1	4951.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sorafenib beta-D-Glucuronide,1TMS,isomer #1	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC=N1	4686.0	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TMS,isomer #2	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC=N1	4660.4	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TMS,isomer #3	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1	4677.5	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TMS,isomer #4	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC=N1	4665.5	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TMS,isomer #5	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C	4728.7	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TMS,isomer #6	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1	4471.3	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #1	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC=N1	4633.8	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #10	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1	4616.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #11	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4640.4	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #12	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=N1	4417.7	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #13	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C	4622.3	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #14	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1	4406.0	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #15	CN(C(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4427.9	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #2	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC=N1	4633.0	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #3	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1	4622.2	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #4	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C	4652.4	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #5	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1	4422.5	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #6	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC=N1	4607.7	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #7	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1	4616.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #8	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C	4627.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TMS,isomer #9	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1	4416.4	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #1	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC=N1	4587.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #10	CN(C(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4389.9	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #11	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1	4579.0	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #12	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C	4568.5	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #13	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1	4395.8	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #14	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4586.7	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #15	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=N1	4396.8	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #16	CN(C(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4379.7	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #17	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4573.5	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #18	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=N1	4389.6	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #19	CN(C(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4382.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #2	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1	4582.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #20	CN(C(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4368.4	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #3	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C	4592.0	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #4	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1	4401.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #5	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1	4599.6	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #6	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C	4604.5	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #7	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)[Si](C)(C)C)C=C2)=CC=N1	4405.9	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #8	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C=C2)=CC=N1)[Si](C)(C)C	4603.9	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,3TMS,isomer #9	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)[Si](C)(C)C)C=C2)=CC=N1	4397.6	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TBDMS,isomer #1	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC=N1	4849.4	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TBDMS,isomer #2	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2)=CC=N1	4841.8	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TBDMS,isomer #3	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4847.7	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TBDMS,isomer #4	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC=N1	4859.5	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TBDMS,isomer #5	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C(C)(C)C	4978.8	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,1TBDMS,isomer #6	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4653.8	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #1	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC=N1	4970.9	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #10	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4965.3	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #11	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=CC=N1)[Si](C)(C)C(C)(C)C	5035.6	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #12	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4771.6	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #13	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C(C)(C)C	5047.4	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #14	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4780.5	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #15	CN(C(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[Si](C)(C)C(C)(C)C)C=C2)=CC=N1)[Si](C)(C)C(C)(C)C	4852.3	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #2	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2)=CC=N1	4959.2	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #3	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4961.2	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #4	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C(C)(C)C	5039.7	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #5	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4766.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #6	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2)=CC=N1	4957.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #7	CNC(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4944.4	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #8	CN(C(=O)C1=CC(OC2=CC=C(NC(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C=C2)=CC=N1)[Si](C)(C)C(C)(C)C	5026.1	Semi standard non polar	33892256
Sorafenib beta-D-Glucuronide,2TBDMS,isomer #9	CNC(=O)C1=CC(OC2=CC=C(N(C(=O)N(C3=CC=C(Cl)C(C(F)(F)F)=C3)[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[Si](C)(C)C(C)(C)C)C=C2)=CC=N1	4762.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9322163000-54fb357763970483dd0d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorafenib beta-D-Glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	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 - Sorafenib beta-D-Glucuronide 10V, Positive-QTOF	splash10-014i-0001904000-77afae7c5dd756d9a3f9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 20V, Positive-QTOF	splash10-0lk9-1134900000-1bffc1070bb835e1fba3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 40V, Positive-QTOF	splash10-0a4i-0133900000-71962cb0bba5f185f955	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 10V, Negative-QTOF	splash10-03dr-0151968000-0cc0bb024009b1d9b613	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 20V, Negative-QTOF	splash10-03di-0140950000-9e5b40a4b46a004f059c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 40V, Negative-QTOF	splash10-0006-4792500000-a80511e6b557923dfacf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 10V, Negative-QTOF	splash10-0kg9-0138139000-e1f389ba05fd6d003fba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 20V, Negative-QTOF	splash10-0a4l-6110294000-e0f30f817ff676b5381f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 40V, Negative-QTOF	splash10-0006-9713203000-71ac59636f4d397c3bae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 10V, Positive-QTOF	splash10-00dl-0002109000-62f8e1c06fa311179cfa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 20V, Positive-QTOF	splash10-014i-0000933000-35c30825c89c1f04e4af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorafenib beta-D-Glucuronide 40V, Positive-QTOF	splash10-069c-0321942000-844e398ad2337b1e0e04	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Sorafenib 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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71752221

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 Sorafenib beta-D-Glucuronide (HMDB0060872)

MOL for HMDB0060872 (Sorafenib beta-D-Glucuronide)

3D MOL for HMDB0060872 (Sorafenib beta-D-Glucuronide)

3D SDF for HMDB0060872 (Sorafenib beta-D-Glucuronide)

3D-SDF for HMDB0060872 (Sorafenib beta-D-Glucuronide)

PDB for HMDB0060872 (Sorafenib beta-D-Glucuronide)

3D PDB for HMDB0060872 (Sorafenib beta-D-Glucuronide)

SMILES for HMDB0060872 (Sorafenib beta-D-Glucuronide)

INCHI for HMDB0060872 (Sorafenib beta-D-Glucuronide)

Structure for HMDB0060872 (Sorafenib beta-D-Glucuronide)

3D Structure for HMDB0060872 (Sorafenib beta-D-Glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra