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Showing metabocard for Isovaleryl diethylamide (HMDB0253703)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:31:06 UTC
Update Date2021-09-26 23:07:06 UTC
HMDB IDHMDB0253703
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsovaleryl diethylamide
DescriptionIsovaleryl diethylamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on Isovaleryl diethylamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isovaleryl diethylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isovaleryl diethylamide 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 HMDB0253703 (Isovaleryl diethylamide)

  Mrv1652309112114312D          

 11 10  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    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  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0253703 (Isovaleryl diethylamide)

HMDB0253703
     RDKit          3D
Isovaleryl diethylamide
 30 29  0  0  0  0  0  0  0  0999 V2000
    1.9820   -2.2084    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -1.1978   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.0969    0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    0.9709    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    1.8554   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.5120    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.6574    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -0.3130    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.0105   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    1.4208   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -0.9346   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -2.2251    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -2.0410    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -3.2282    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -1.5978   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -1.1746   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.6456    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    0.3656    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    2.8436   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    1.3893   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.0963   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.1655    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -1.4020    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.1923   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.5331   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    2.1687   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098    1.6225    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.4961   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -1.9331   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.0792    0.9903 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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3D SDF for HMDB0253703 (Isovaleryl diethylamide)

  Mrv1652309112114312D          

 11 10  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    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  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253703

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO/c1-5-10(6-2)9(11)7-8(3)4/h8H,5-7H2,1-4H3

> <INCHI_KEY>
QZMQDHNCNUGQSO-UHFFFAOYSA-N

> <FORMULA>
C9H19NO

> <MOLECULAR_WEIGHT>
157.257

> <EXACT_MASS>
157.146664236

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.181629121414797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-diethyl-3-methylbutanamide

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.5628033209999996

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.913622703265068

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
47.533

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovaleryl diethylamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253703 (Isovaleryl diethylamide)

HMDB0253703
     RDKit          3D
Isovaleryl diethylamide
 30 29  0  0  0  0  0  0  0  0999 V2000
    1.9820   -2.2084    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -1.1978   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.0969    0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    0.9709    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    1.8554   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.5120    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.6574    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -0.3130    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.0105   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    1.4208   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -0.9346   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -2.2251    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -2.0410    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -3.2282    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -1.5978   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -1.1746   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.6456    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    0.3656    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    2.8436   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    1.3893   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.0963   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.1655    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -1.4020    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.1923   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.5331   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    2.1687   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098    1.6225    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.4961   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -1.9331   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -1.0792    0.9903 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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PDB for HMDB0253703 (Isovaleryl diethylamide)

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       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.390  -1.334   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.700  -2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.010   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.010  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0253703 (Isovaleryl diethylamide)

COMPND    HMDB0253703
HETATM    1  C1  UNL     1       1.982  -2.208   0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.491  -1.198  -0.570  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.320   0.097   0.056  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.479   0.971   0.039  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.523   1.855  -1.190  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.101   0.512   0.657  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.051   1.657   1.174  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.105  -0.313   0.715  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.129   0.010  -0.328  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.637   1.421  -0.256  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.313  -0.935  -0.124  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.104  -2.225   0.494  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.543  -2.041   1.447  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.685  -3.228   0.119  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.541  -1.598  -0.979  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.256  -1.175  -1.371  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.510   1.646   0.919  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.421   0.366   0.014  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.041   2.844  -0.931  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.013   1.389  -2.066  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.589   2.096  -1.411  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.562  -0.166   1.736  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.904  -1.402   0.650  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.751  -0.192  -1.351  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.466   1.533  -0.998  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.878   2.169  -0.527  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.110   1.623   0.734  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.257  -0.496  -0.478  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.105  -1.933  -0.531  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.434  -1.079   0.990  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    6
CONECT    4    5   17   18
CONECT    5   19   20   21
CONECT    6    7    7    8
CONECT    8    9   22   23
CONECT    9   10   11   24
CONECT   10   25   26   27
CONECT   11   28   29   30
END
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SMILES for HMDB0253703 (Isovaleryl diethylamide)

CCN(CC)C(=O)CC(C)C
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INCHI for HMDB0253703 (Isovaleryl diethylamide)

InChI=1S/C9H19NO/c1-5-10(6-2)9(11)7-8(3)4/h8H,5-7H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H19NO
Average Molecular Weight157.257
Monoisotopic Molecular Weight157.146664236
IUPAC NameN,N-diethyl-3-methylbutanamide
Traditional Nameisovaleryl diethylamide
CAS Registry NumberNot Available
SMILES
CCN(CC)C(=O)CC(C)C
InChI Identifier
InChI=1S/C9H19NO/c1-5-10(6-2)9(11)7-8(3)4/h8H,5-7H2,1-4H3
InChI KeyQZMQDHNCNUGQSO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 ID61587
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68290
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 ]