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Showing metabocard for N-Nitrosodibutylamine (HMDB0255202)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:46:51 UTC
Update Date2021-09-26 23:09:49 UTC
HMDB IDHMDB0255202
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Nitrosodibutylamine
Descriptiondibutyl(nitroso)amine belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O. dibutyl(nitroso)amine is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-nitrosodibutylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Nitrosodibutylamine 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 HMDB0255202 (N-Nitrosodibutylamine)


  Mrv1572004191601172D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0255202 (N-Nitrosodibutylamine)

HMDB0255202
     RDKit          3D
N-Nitrosodibutylamine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.1886    1.0728    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.5513   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.5082    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.2254    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -0.4703   -0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    0.1956    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    0.6595    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.4950   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -0.0058   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -0.3438   -1.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.7609   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    0.6244   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    0.7914    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    2.1533    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.2371   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    1.4349   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.0129    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.2799    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.9428    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -1.9221   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -0.4106    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.1393    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.2414    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    1.3498   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.1639    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.1457   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.2221    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679   -0.5061   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    1.0871   -0.8131 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
  5 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
Download

3D SDF for HMDB0255202 (N-Nitrosodibutylamine)


  Mrv1572004191601172D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255202

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN(CCCC)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
YGJHZCLPZAZIHH-UHFFFAOYSA-N

> <FORMULA>
C8H18N2O

> <MOLECULAR_WEIGHT>
158.245

> <EXACT_MASS>
158.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.122447251097327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibutyl(nitroso)amine

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6864118516666666

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.302288636505872

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
47.7977

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosodibutylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255202 (N-Nitrosodibutylamine)

HMDB0255202
     RDKit          3D
N-Nitrosodibutylamine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.1886    1.0728    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.5513   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.5082    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.2254    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -0.4703   -0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    0.1956    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    0.6595    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.4950   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -0.0058   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -0.3438   -1.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.7609   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    0.6244   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    0.7914    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    2.1533    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.2371   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    1.4349   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.0129    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.2799    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.9428    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -1.9221   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -0.4106    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.1393    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.2414    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    1.3498   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.1639    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.1457   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.2221    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679   -0.5061   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    1.0871   -0.8131 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
  5 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
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PDB for HMDB0255202 (N-Nitrosodibutylamine)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.921  -0.357   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.921  -1.897   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.255   0.413   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9   10   11                                                       
CONECT   10    7    8    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 HMDB0255202 (N-Nitrosodibutylamine)

COMPND    HMDB0255202
HETATM    1  C1  UNL     1       4.189   1.073   0.316  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.918   0.551  -0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.371  -0.508   0.518  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.161  -1.225   0.061  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.030  -0.470  -0.179  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.817   0.196   0.815  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.170   0.660   0.311  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.033  -0.495  -0.128  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.380  -0.006  -0.639  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.482  -0.344  -1.525  1.00  0.00           N  
HETATM   11  O1  UNL     1      -0.383   0.761  -2.103  1.00  0.00           O  
HETATM   12  H1  UNL     1       5.090   0.624  -0.170  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.220   0.791   1.386  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.290   2.153   0.237  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.202   0.237  -1.370  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.248   1.435  -0.473  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.127  -0.013   1.501  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.166  -1.280   0.690  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.892  -1.943   0.906  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.345  -1.922  -0.788  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.941  -0.411   1.716  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.275   1.139   1.078  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.680   1.241   1.102  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.058   1.350  -0.548  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.206  -1.164   0.765  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.523  -1.146  -0.855  1.00  0.00           H  
HETATM   27  H16 UNL     1      -5.157  -0.222   0.138  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.668  -0.506  -1.579  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.415   1.087  -0.813  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   10
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   27   28   29
CONECT   10   11   11
END
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SMILES for HMDB0255202 (N-Nitrosodibutylamine)

CCCCN(CCCC)N=O
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INCHI for HMDB0255202 (N-Nitrosodibutylamine)

InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N,N-DibutylnitrosoamineKegg
N-NitrosodibutylamineMeSH
N,N-DibutylnitrosamineMeSH
N-Nitrosodi-N-butylamineMeSH
NitrosodibutylamineMeSH
DibutylnitrosamineMeSH
Chemical FormulaC8H18N2O
Average Molecular Weight158.245
Monoisotopic Molecular Weight158.141913208
IUPAC Namedibutyl(nitroso)amine
Traditional NameN-nitrosodibutylamine
CAS Registry NumberNot Available
SMILES
CCCCN(CCCC)N=O
InChI Identifier
InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
InChI KeyYGJHZCLPZAZIHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic nitroso compounds
Direct ParentOrganic N-nitroso compounds
Alternative Parents
Substituents
  • Organic n-nitroso compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.6ALOGPS
logP2.69ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.8 m³·mol⁻¹ChemAxon
Polarizability19.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.43930932474
DeepCCS[M-H]-136.55330932474
DeepCCS[M-2H]-173.37730932474
DeepCCS[M+Na]+148.50630932474
AllCCS[M+H]+140.332859911
AllCCS[M+H-H2O]+136.532859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+144.932859911
AllCCS[M-H]-139.732859911
AllCCS[M+Na-2H]-141.932859911
AllCCS[M+HCOO]-144.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-NitrosodibutylamineCCCCN(CCCC)N=O1672.8Standard polar33892256
N-NitrosodibutylamineCCCCN(CCCC)N=O1113.9Standard non polar33892256
N-NitrosodibutylamineCCCCN(CCCC)N=O1240.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitrosodibutylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9300000000-56f9ad35373d1e0fe5542021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitrosodibutylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitrosodibutylamine 90V, Positive-QTOFsplash10-0a4i-9000000000-ad63f43f960450995c2f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitrosodibutylamine 75V, Positive-QTOFsplash10-0a4i-9000000000-782fa36e2832d95e39972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitrosodibutylamine 60V, Positive-QTOFsplash10-0a4i-9000000000-6f91c082b0f1be1e816e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitrosodibutylamine 30V, Positive-QTOFsplash10-0a4i-5900000000-0ddfe7421fb5a78a69bb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitrosodibutylamine 45V, Positive-QTOFsplash10-0a4i-9300000000-b87a63ae728023004f332021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosodibutylamine 10V, Positive-QTOFsplash10-0a4i-2900000000-5696940b37e5a0ae1a6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosodibutylamine 20V, Positive-QTOFsplash10-0a4i-9300000000-aed137a99ab1cd6d33772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosodibutylamine 40V, Positive-QTOFsplash10-0a4i-9000000000-e2bbac77051e368f4b222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosodibutylamine 10V, Negative-QTOFsplash10-0a4i-0900000000-cd2c92aa92b2b74611b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosodibutylamine 20V, Negative-QTOFsplash10-052r-2900000000-59c455d36d4b6c5c964a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitrosodibutylamine 40V, Negative-QTOFsplash10-0pi0-9100000000-47b01511e3351c25acb62016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
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 IDNot Available
KEGG Compound IDC19277
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13542
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 ]