Hmdb loader

Showing metabocard for 11-ketoetiocholanolone glucuronide (HMDB0341220)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:46:33 UTC
Update Date2022-09-22 18:34:40 UTC
HMDB IDHMDB0341220
Secondary Accession NumbersNone
Metabolite Identification
Common Name11-ketoetiocholanolone glucuronide
DescriptionBased on a literature review very few articles have been published on 11-ketoetiocholanolone glucuronide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341220 (11-ketoetiocholanolone glucuronide)

  Mrv1652309092222242D          

 38 42  0  0  1  0            999 V2000
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4128    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 21 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
Download

3D MOL for HMDB0341220 (11-ketoetiocholanolone glucuronide)

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3D SDF for HMDB0341220 (11-ketoetiocholanolone glucuronide)
  Mrv1652309092222242D          

 38 42  0  0  1  0            999 V2000
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4128    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 21 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341220

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13+,14+,17-,18+,19+,20-,21+,23-,24+,25+/m1/s1

> <INCHI_KEY>
QTXWOOLAHRQMGZ-SGEMAHFXSA-N

> <FORMULA>
C25H36O9

> <MOLECULAR_WEIGHT>
480.554

> <EXACT_MASS>
480.235932739

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41572068793225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5S,7R,10S,11S,15S)-2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.3934728856666678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618237606746

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672441884156595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499226550178

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
116.7569

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5S,7R,10S,11S,15S)-2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341220 (11-ketoetiocholanolone glucuronide)
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PDB for HMDB0341220 (11-ketoetiocholanolone glucuronide)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       5.882   1.583   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.882   3.020   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       3.842  -0.136   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       6.351  -1.043   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.207   1.134   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.669   4.937   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.637   5.479   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.168   2.854   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.716   2.040   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.708   3.218   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.239   0.592   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   24                                             
CONECT   13   12                                                            
CONECT   14   12    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   12   18   25                                             
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34                                                            
CONECT   36   29   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

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3D PDB for HMDB0341220 (11-ketoetiocholanolone glucuronide)
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SMILES for HMDB0341220 (11-ketoetiocholanolone glucuronide)
[H][C@@]12CCC(=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
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INCHI for HMDB0341220 (11-ketoetiocholanolone glucuronide)
InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13+,14+,17-,18+,19+,20-,21+,23-,24+,25+/m1/s1
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SynonymsNot Available
Chemical FormulaC25H36O9
Average Molecular Weight480.554
Monoisotopic Molecular Weight480.235932739
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(1S,2S,5S,7R,10S,11S,15S)-2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-6-{[(1S,2S,5S,7R,10S,11S,15S)-2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13+,14+,17-,18+,19+,20-,21+,23-,24+,25+/m1/s1
InChI KeyQTXWOOLAHRQMGZ-SGEMAHFXSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.39ChemAxon
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity116.76 m³·mol⁻¹ChemAxon
Polarizability50.42 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57262515  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131701047  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]