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Showing metabocard for Aethallymal (HMDB0248037)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:12:29 UTC
Update Date2021-09-26 22:58:06 UTC
HMDB IDHMDB0248037
Secondary Accession NumbersNone
Metabolite Identification
Common NameAethallymal
DescriptionAethallymal 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 Aethallymal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aethallymal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aethallymal 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248037 (Aethallymal)

  Mrv1652309112103122D          

 14 14  0  0  0  0            999 V2000
   -0.6283    1.7262    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
    0.7145    1.2375    0.0000 C   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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
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3D MOL for HMDB0248037 (Aethallymal)

HMDB0248037
     RDKit          3D
Aethallymal
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.4950   -2.0811   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -1.5079   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.0509   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.2273   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    1.7533   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    2.3609    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -0.2548   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -0.3400   -2.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.6181   -0.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.8653    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -1.1954    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.7429    1.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.3751    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.5891    1.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -1.4929    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -3.1355   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -2.1138   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    0.3966   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.4438   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    2.1354   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    2.0475    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    1.7724    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    3.3854    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    2.4842    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -0.7205   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -0.9238    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0248037 (Aethallymal)

  Mrv1652309112103122D          

 14 14  0  0  0  0            999 V2000
   -0.6283    1.7262    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
    0.7145    1.2375    0.0000 C   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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248037

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)

> <INCHI_KEY>
QPADNTZLUBYNEN-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O3

> <MOLECULAR_WEIGHT>
196.206

> <EXACT_MASS>
196.084792254

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.607141853795575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.8576754989999997

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151425883261268

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.481598921802363

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
48.897400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethallobarbital

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248037 (Aethallymal)

HMDB0248037
     RDKit          3D
Aethallymal
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.4950   -2.0811   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -1.5079   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.0509   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.2273   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    1.7533   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    2.3609    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426   -0.2548   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -0.3400   -2.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.6181   -0.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.8653    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -1.1954    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.7429    1.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.3751    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.5891    1.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -1.4929    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -3.1355   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -2.1138   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    0.3966   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.4438   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    2.1354   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    2.0475    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    1.7724    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    3.3854    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    2.4842    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -0.7205   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -0.9238    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0248037 (Aethallymal)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.787   6.117   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10   12                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0248037 (Aethallymal)

COMPND    HMDB0248037
HETATM    1  C1  UNL     1      -2.495  -2.081  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.493  -1.508  -0.894  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.234  -0.051  -0.792  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.138   0.227  -0.207  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.285   1.753  -0.153  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.791   2.361   0.714  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.143  -0.255  -1.162  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.864  -0.340  -2.366  1.00  0.00           O  
HETATM    9  N1  UNL     1       2.420  -0.618  -0.700  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.663  -0.865   0.676  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.815  -1.195   1.110  1.00  0.00           O  
HETATM   12  N2  UNL     1       1.599  -0.743   1.597  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.312  -0.375   1.120  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.662  -0.589   1.884  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.157  -1.493   0.333  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.655  -3.135  -0.368  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.834  -2.114  -1.502  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.232   0.397  -1.810  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.036   0.444  -0.197  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.207   2.135  -1.191  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.281   2.047   0.237  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.985   1.772   1.619  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.480   3.385   1.006  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.689   2.484   0.065  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.251  -0.721  -1.370  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.765  -0.924   2.623  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    7   13
CONECT    5    6   20   21
CONECT    6   22   23   24
CONECT    7    8    8    9
CONECT    9   10   25
CONECT   10   11   11   12
CONECT   12   13   26
CONECT   13   14   14
END
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SMILES for HMDB0248037 (Aethallymal)

CCC1(CC=C)C(=O)NC(=O)NC1=O
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INCHI for HMDB0248037 (Aethallymal)

InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H12N2O3
Average Molecular Weight196.206
Monoisotopic Molecular Weight196.084792254
IUPAC Name5-ethyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
Traditional Nameethallobarbital
CAS Registry NumberNot Available
SMILES
CCC1(CC=C)C(=O)NC(=O)NC1=O
InChI Identifier
InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)
InChI KeyQPADNTZLUBYNEN-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentBarbituric acid derivatives
Alternative Parents
Substituents
  • Barbiturate
  • N-acyl urea
  • Ureide
  • 1,3-diazinane
  • Dicarboximide
  • Urea
  • Carbonic acid derivative
  • Carboxylic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID44152
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthallobarbital
METLIN IDNot Available
PubChem Compound48542
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. 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 ]