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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:08:20 UTC

Update Date

2021-09-26 22:54:58 UTC

HMDB ID

HMDB0246099

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-

Description

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Based on a literature review very few articles have been published on 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,6(1h,3h,5h)-pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246099
     RDKit          3D
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.7139    1.7112   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.2477   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.1169    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.4246    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    1.9320    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.0338    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    0.0186   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.5053   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -0.8508   -1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    0.2199    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    1.0517    2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.4423    1.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.7329    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.3565    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -2.3256    0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.6180    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -2.2765    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    2.1695   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.8171   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.2339   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.1978   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -0.2210   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.1202    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    2.1635    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    2.4580    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.3911    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    0.6708    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.0065    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.9965   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.2134   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.6118   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -0.1366   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.7688   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.0608    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -3.2727    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 15 35  1  0
M  END

  Mrv1533004241502392D          

 17 17  0  0  0  0            999 V2000
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246099

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)

> <INCHI_KEY>
XYOPMDJVSWQZTM-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O4

> <MOLECULAR_WEIGHT>
242.275

> <EXACT_MASS>
242.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.35933229734454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(4-hydroxypentan-2-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.4285789896666666

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151870942195435

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.48200688588112

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4829068772474887

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
59.74940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-5-(4-hydroxypentan-2-yl)-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246099
     RDKit          3D
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.7139    1.7112   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.2477   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.1169    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.4246    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    1.9320    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.0338    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    0.0186   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.5053   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -0.8508   -1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    0.2199    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    1.0517    2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.4423    1.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.7329    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.3565    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -2.3256    0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.6180    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -2.2765    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    2.1695   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.8171   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.2339   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.1978   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -0.2210   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.1202    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    2.1635    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    2.4580    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.3911    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    0.6708    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.0065    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.9965   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.2134   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.6118   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -0.1366   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.7688   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.0608    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -3.2727    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 15 35  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.636   5.849   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10   16                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0246099
HETATM    1  C1  UNL     1      -1.714   1.711  -1.020  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.399   0.248  -0.819  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.721  -0.117   0.433  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.577   0.425   0.799  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.647   1.932   0.907  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.868  -0.034   0.287  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.199   0.019  -1.153  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.653  -0.505  -1.364  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.462  -0.851  -1.968  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.675   0.220   1.584  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.353   1.052   2.475  1.00  0.00           O  
HETATM   12  N1  UNL     1      -2.927  -0.442   1.601  1.00  0.00           N  
HETATM   13  C10 UNL     1      -3.115  -1.733   1.048  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.204  -2.356   1.042  1.00  0.00           O  
HETATM   15  N2  UNL     1      -1.934  -2.326   0.460  1.00  0.00           N  
HETATM   16  C11 UNL     1      -0.698  -1.618   0.465  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.345  -2.276   0.495  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.293   2.169  -0.222  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.371   1.817  -1.937  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.782   2.234  -1.309  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.033  -0.198  -1.730  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.446  -0.221  -0.720  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.649   0.120   1.929  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.287   2.163   1.780  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.286   2.458   1.023  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.173   2.391   0.045  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.635   0.671   0.777  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.229  -1.006   0.764  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.185   0.997  -1.616  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.007  -0.213  -2.362  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.649  -1.612  -1.314  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.309  -0.137  -0.570  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.792  -1.769  -1.888  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.750   0.061   2.052  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.966  -3.273   0.027  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   10   16
CONECT    4    5    6   23
CONECT    5   24   25   26
CONECT    6    7   27   28
CONECT    7    8    9   29
CONECT    8   30   31   32
CONECT    9   33
CONECT   10   11   11   12
CONECT   12   13   34
CONECT   13   14   14   15
CONECT   15   16   35
CONECT   16   17   17
END

HMDB0246099
     RDKit          3D
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.7139    1.7112   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.2477   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.1169    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.4246    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    1.9320    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.0338    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    0.0186   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.5053   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -0.8508   -1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    0.2199    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    1.0517    2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.4423    1.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.7329    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -2.3565    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -2.3256    0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.6180    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -2.2765    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    2.1695   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.8171   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.2339   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.1978   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -0.2210   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.1202    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    2.1635    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    2.4580    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.3911    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    0.6708    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.0065    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.9965   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.2134   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.6118   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -0.1366   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.7688   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.0608    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -3.2727    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 15 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Hydroxypentobarbital, (R-(r,s))-isomer	HMDB
3'-Hydroxypentobarbital, (-)-isomer	HMDB
3'-Hydroxypentobarbital, R-(r,r)-isomer	HMDB
3'-Hydroxypentobarbital, (r,r)-(+-)-isomer	HMDB
3'-Hydroxypentobarbital, monosodium salt, (R-(r,s))-isomer	HMDB
3'-Hydroxypentobarbital, (+-)-isomer	HMDB
3'-Hydroxypentobarbital, monosodium salt, (S-(r,r))-isomer	HMDB
3'-Hydroxypentobarbital, monosodium salt, (S-(r,s))-isomer	HMDB
3'-Hydroxypentobarbital, (r,s)-(+-)-isomer	HMDB
3'-Hydroxypentobarbital, S-(r,r)-isomer	HMDB
3'-Hydroxypentobarbital, S-(r,s) isomer	HMDB
3'-Hydroxypentobarbital, monosodium salt, (R-(r,r))-isomer	HMDB

Chemical Formula

C₁₁H₁₈N₂O₄

Average Molecular Weight

242.275

Monoisotopic Molecular Weight

242.126657068

IUPAC Name

5-ethyl-5-(4-hydroxypentan-2-yl)-1,3-diazinane-2,4,6-trione

Traditional Name

5-ethyl-5-(4-hydroxypentan-2-yl)-1,3-diazinane-2,4,6-trione

CAS Registry Number

Not Available

SMILES

CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O

InChI Identifier

InChI=1S/C11H18N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6-7,14H,4-5H2,1-3H3,(H2,12,13,15,16,17)

InChI Key

XYOPMDJVSWQZTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Barbituric acid derivatives

Alternative Parents

Substituents

Barbiturate
N-acyl urea
Ureide
1,3-diazinane
Dicarboximide
Urea
Secondary alcohol
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.54	ALOGPS
logP	0.43	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.48	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.5 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.75 m³·mol⁻¹	ChemAxon
Polarizability	24.36 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
DeepCCS	[M+H]+	159.362	30932474
DeepCCS	[M-H]-	157.004	30932474
DeepCCS	[M-2H]-	190.061	30932474
DeepCCS	[M+Na]+	165.455	30932474
AllCCS	[M+H]+	155.6	32859911
AllCCS	[M+H-H2O]+	152.0	32859911
AllCCS	[M+NH4]+	159.0	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	157.0	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	158.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-	CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O	3325.7	Standard polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-	CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O	1842.6	Standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-	CCC1(C(C)CC(C)O)C(=O)NC(=O)NC1=O	1979.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O	1902.7	Semi standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O	2134.2	Standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C)C(=O)NC(=O)N([Si](C)(C)C)C1=O	2895.0	Standard polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TMS,isomer #2	CCC1(C(C)CC(C)O)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	1821.2	Semi standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TMS,isomer #2	CCC1(C(C)CC(C)O)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	2079.6	Standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TMS,isomer #2	CCC1(C(C)CC(C)O)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	2593.2	Standard polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,3TMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	1890.1	Semi standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,3TMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	2156.4	Standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,3TMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O	2379.0	Standard polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TBDMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2301.6	Semi standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TBDMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2574.5	Standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TBDMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2974.5	Standard polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TBDMS,isomer #2	CCC1(C(C)CC(C)O)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2257.8	Semi standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TBDMS,isomer #2	CCC1(C(C)CC(C)O)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2518.9	Standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,2TBDMS,isomer #2	CCC1(C(C)CC(C)O)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2704.7	Standard polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,3TBDMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2515.6	Semi standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,3TBDMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2775.7	Standard non polar	33892256
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-,3TBDMS,isomer #1	CCC1(C(C)CC(C)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2640.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9660000000-71227a5e10388160aff8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- 10V, Positive-QTOF	splash10-004i-0290000000-b3fe602da90d84681633	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- 20V, Positive-QTOF	splash10-0a4l-2940000000-7e032ca77c75c77de920	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- 40V, Positive-QTOF	splash10-0aor-6900000000-f43dac98b78d8c4d9828	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- 10V, Negative-QTOF	splash10-0006-0190000000-672683f32ef8ee2248c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- 20V, Negative-QTOF	splash10-0006-9110000000-e0c5d9d365ecdb107eef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- 40V, Negative-QTOF	splash10-0006-9600000000-f37a8f1d0789dfa85888	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

85091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94288

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)- (HMDB0246099)

MOL for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

3D MOL for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

3D SDF for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

3D-SDF for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

PDB for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

3D PDB for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

SMILES for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

INCHI for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

Structure for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

3D Structure for HMDB0246099 (2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-hydroxy-1-methylbutyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra