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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:19:40 UTC

Update Date

2021-09-26 23:03:55 UTC

HMDB ID

HMDB0251741

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eldoral

Description

5-ethyl-4,6-dihydroxy-5-(piperidin-1-yl)-2,5-dihydropyrimidin-2-one belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 5-ethyl-4,6-dihydroxy-5-(piperidin-1-yl)-2,5-dihydropyrimidin-2-one is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Eldoral is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eldoral 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

HMDB0251741
     RDKit          3D
Eldoral
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.3319   -2.1469    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.5010   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.0301   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.0403    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.5730   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -0.5713   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    0.1069    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.4984    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    1.3631    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.4892   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.0247   -2.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    1.3883   -1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    1.9191   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    2.7834   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.4411    0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    0.5841    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    0.1988    2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -2.0479    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -3.2486    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.8413    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.0482   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -1.4448   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.1445   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -1.6626   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    0.0338   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.5832    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.2578    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.4608    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    1.9429    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    2.1369    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.5587    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    2.0726   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -0.6950   -3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    0.1589    2.6768 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16  3  1  0
  9  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 17 34  1  0
M  END

  Mrv1652306031607122D          

 17 18  0  0  0  0            999 V2000
    0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    1.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.8515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251741

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(N2CCCCC2)C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O3/c1-2-11(14-6-4-3-5-7-14)8(15)12-10(17)13-9(11)16/h2-7H2,1H3,(H2,12,13,15,16,17)

> <INCHI_KEY>
ZFVLHMJCLWOOOY-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O3

> <MOLECULAR_WEIGHT>
239.275

> <EXACT_MASS>
239.126991419

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.881662235908756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-4,6-dihydroxy-5-(piperidin-1-yl)-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-1.54590340282502

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.07714624722677

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6782659946200731

> <JCHEM_PKA_STRONGEST_BASIC>
5.941735000660056

> <JCHEM_POLAR_SURFACE_AREA>
85.49000000000001

> <JCHEM_REFRACTIVITY>
61.0625

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-4,6-dihydroxy-5-(piperidin-1-yl)pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251741
     RDKit          3D
Eldoral
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.3319   -2.1469    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.5010   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.0301   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.0403    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.5730   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -0.5713   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    0.1069    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.4984    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    1.3631    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.4892   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.0247   -2.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    1.3883   -1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    1.9191   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    2.7834   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.4411    0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    0.5841    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    0.1988    2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -2.0479    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -3.2486    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.8413    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.0482   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -1.4448   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.1445   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -1.6626   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    0.0338   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.5832    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.2578    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.4608    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    1.9429    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    2.1369    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.5587    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    2.0726   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -0.6950   -3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    0.1589    2.6768 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16  3  1  0
  9  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 17 34  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.860   0.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.870  -0.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.646  -4.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.688  -3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.980  -3.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.688  -2.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.980  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.163  -0.317   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.119   1.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.626   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.646  -0.049   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.153   0.863   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -1.109   2.577   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.646  -1.589   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.689  -1.764   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.397   1.665   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.616   3.490   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   11   12   15                                                  
CONECT    9   11   13   16                                                  
CONECT   10   12   13   17                                                  
CONECT   11    2    8    9   14                                             
CONECT   12    8   10                                                       
CONECT   13    9   10                                                       
CONECT   14    6    7   11                                                  
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0251741
HETATM    1  C1  UNL     1      -1.332  -2.147   0.994  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.423  -1.501  -0.355  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.941  -0.030  -0.292  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.414   0.040   0.145  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.401  -0.573  -0.657  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.770  -0.571  -0.013  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.720   0.107   1.357  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.153   1.498   1.071  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.721   1.363   0.587  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.197   0.489  -1.649  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.454   0.025  -2.725  1.00  0.00           O  
HETATM   12  N2  UNL     1      -2.103   1.388  -1.937  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.909   1.919  -0.916  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.805   2.783  -1.081  1.00  0.00           O  
HETATM   15  N3  UNL     1      -2.693   1.441   0.401  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.843   0.584   0.739  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.736   0.199   2.085  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.263  -2.048   1.592  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.214  -3.249   0.815  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.431  -1.841   1.560  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.887  -2.048  -1.157  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.487  -1.445  -0.668  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.545  -0.144  -1.663  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.127  -1.663  -0.758  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.486   0.034  -0.606  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.223  -1.583   0.052  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.761   0.258   1.680  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.098  -0.461   2.064  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.773   1.943   0.274  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.245   2.137   1.969  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.095   1.559   1.503  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.497   2.073  -0.226  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.756  -0.695  -3.350  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.556   0.159   2.677  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   10   16
CONECT    4    5    9
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   31   32
CONECT   10   11   12   12
CONECT   11   33
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16
CONECT   16   17
CONECT   17   34
END

HMDB0251741
     RDKit          3D
Eldoral
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.3319   -2.1469    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.5010   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.0301   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.0403    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.5730   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -0.5713   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    0.1069    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.4984    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    1.3631    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.4892   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.0247   -2.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    1.3883   -1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    1.9191   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    2.7834   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.4411    0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    0.5841    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    0.1988    2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -2.0479    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -3.2486    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.8413    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.0482   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -1.4448   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.1445   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -1.6626   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    0.0338   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.5832    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.2578    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.4608    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    1.9429    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    2.1369    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.5587    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    2.0726   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -0.6950   -3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    0.1589    2.6768 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16  3  1  0
  9  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₇N₃O₃

Average Molecular Weight

239.275

Monoisotopic Molecular Weight

239.126991419

IUPAC Name

5-ethyl-4,6-dihydroxy-5-(piperidin-1-yl)-2,5-dihydropyrimidin-2-one

Traditional Name

5-ethyl-4,6-dihydroxy-5-(piperidin-1-yl)pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

CCC1(N2CCCCC2)C(O)=NC(=O)N=C1O

InChI Identifier

InChI=1S/C11H17N3O3/c1-2-11(14-6-4-3-5-7-14)8(15)12-10(17)13-9(11)16/h2-7H2,1H3,(H2,12,13,15,16,17)

InChI Key

ZFVLHMJCLWOOOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Barbiturate
N-acyl urea
Pyrimidone
Ureide
1,3-diazinane
Piperidine
Pyrimidine
Dicarboximide
Tertiary aliphatic amine
Tertiary amine
Carbonic acid derivative
Urea
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
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	0.27	ALOGPS
logP	-1.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-0.68	ChemAxon
pKa (Strongest Basic)	5.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.06 m³·mol⁻¹	ChemAxon
Polarizability	23.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	157.097	30932474
DeepCCS	[M-H]-	154.739	30932474
DeepCCS	[M-2H]-	188.527	30932474
DeepCCS	[M+Na]+	163.801	30932474
AllCCS	[M+H]+	153.3	32859911
AllCCS	[M+H-H2O]+	149.5	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.9	32859911
AllCCS	[M-H]-	156.2	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	156.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eldoral	CCC1(N2CCCCC2)C(O)=NC(=O)N=C1O	3113.6	Standard polar	33892256
Eldoral	CCC1(N2CCCCC2)C(O)=NC(=O)N=C1O	2251.9	Standard non polar	33892256
Eldoral	CCC1(N2CCCCC2)C(O)=NC(=O)N=C1O	2092.2	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 - Eldoral GC-MS (Non-derivatized) - 70eV, Positive	splash10-03mi-4930000000-ec89e313dc70d7bf0b72	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eldoral GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eldoral GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eldoral GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eldoral GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eldoral GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Eldoral 10V, Positive-QTOF	splash10-0006-0090000000-1211cb178600daafc753	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 20V, Positive-QTOF	splash10-014i-0900000000-4f049219eff783534dfb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 40V, Positive-QTOF	splash10-001c-9100000000-d8145d38086bc3a6cfaf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 10V, Negative-QTOF	splash10-0006-9420000000-30a9746e5dace92f9eea	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 20V, Negative-QTOF	splash10-0006-9000000000-bb31c9f947b9bf5914be	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 40V, Negative-QTOF	splash10-000x-9000000000-b75df84b4d6f3c1514fa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 10V, Positive-QTOF	splash10-0006-0190000000-d6cd291492dfc0afc0e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 20V, Positive-QTOF	splash10-0a4l-5920000000-455e37abece1ea28c4ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 40V, Positive-QTOF	splash10-00xr-7900000000-ecc3229d72aaebbf9db7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 10V, Negative-QTOF	splash10-000i-1590000000-ecb52e350ea0dee1490e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 20V, Negative-QTOF	splash10-0006-9200000000-832345a2a1b028906dc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eldoral 40V, Negative-QTOF	splash10-006x-9600000000-fdafd496ffeae52b022e	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	¹³C NMR Spectrum (1D, 200 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	¹H NMR Spectrum (1D, 300 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, 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	¹H NMR Spectrum (1D, 500 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, 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

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

101726

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 Eldoral (HMDB0251741)

MOL for HMDB0251741 (Eldoral)

3D MOL for HMDB0251741 (Eldoral)

3D SDF for HMDB0251741 (Eldoral)

3D-SDF for HMDB0251741 (Eldoral)

PDB for HMDB0251741 (Eldoral)

3D PDB for HMDB0251741 (Eldoral)

SMILES for HMDB0251741 (Eldoral)

INCHI for HMDB0251741 (Eldoral)

Structure for HMDB0251741 (Eldoral)

3D Structure for HMDB0251741 (Eldoral)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra