Hmdb loader

Showing metabocard for N-Nitrosoanatabine (HMDB0255199)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:46:39 UTC
Update Date2021-09-26 23:09:49 UTC
HMDB IDHMDB0255199
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Nitrosoanatabine
DescriptionN-Nitrosoanatabine belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.). Based on a literature review a significant number of articles have been published on N-Nitrosoanatabine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-nitrosoanatabine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Nitrosoanatabine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255199 (N-Nitrosoanatabine)

  Mrv1652309112116462D          

 14 15  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0255199 (N-Nitrosoanatabine)

HMDB0255199
     RDKit          3D
N-Nitrosoanatabine
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.9779   -3.0034   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -2.0437   -0.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.8248   -0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.7350   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    0.5319    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.3112    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.9549    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.4040   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.2255   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.7552    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.8096    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0492   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.9899   -0.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.0809   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.6900   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -1.6225   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    0.8452    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    2.1984    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    1.8037    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.0850    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    1.1357   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.4603    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -1.5671    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    0.0142   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    1.8818   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  3  1  0
 14  9  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0255199 (N-Nitrosoanatabine)

  Mrv1652309112116462D          

 14 15  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255199

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NN1CC=CCC1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2

> <INCHI_KEY>
ZJOFAFWTOKDIFH-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O

> <MOLECULAR_WEIGHT>
189.218

> <EXACT_MASS>
189.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.308206247330883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-nitroso-1,2,3,6-tetrahydro-2,3'-bipyridine

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.2495335176666669

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.7826007241401856

> <JCHEM_POLAR_SURFACE_AREA>
45.56

> <JCHEM_REFRACTIVITY>
55.281000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitroso-3,6-dihydro-2H-2,3'-bipyridine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255199 (N-Nitrosoanatabine)

HMDB0255199
     RDKit          3D
N-Nitrosoanatabine
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.9779   -3.0034   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -2.0437   -0.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.8248   -0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.7350   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    0.5319    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.3112    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.9549    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.4040   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.2255   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.7552    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.8096    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0492   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.9899   -0.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.0809   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.6900   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -1.6225   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    0.8452    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    2.1984    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    1.8037    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.0850    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    1.1357   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.4603    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -1.5671    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    0.0142   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    1.8818   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  3  1  0
 14  9  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0255199 (N-Nitrosoanatabine)

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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for HMDB0255199 (N-Nitrosoanatabine)

COMPND    HMDB0255199
HETATM    1  O1  UNL     1      -0.978  -3.003  -1.262  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.471  -2.044  -0.653  1.00  0.00           N  
HETATM    3  N2  UNL     1      -1.102  -0.825  -0.517  1.00  0.00           N  
HETATM    4  C1  UNL     1      -2.544  -0.735  -0.552  1.00  0.00           C  
HETATM    5  C2  UNL     1      -3.021   0.532   0.113  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.251   1.311   0.834  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.833   0.955   1.024  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.359   0.404  -0.335  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.080   0.226  -0.235  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.664  -0.755   0.537  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.039  -0.810   0.539  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.825   0.049  -0.175  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.241   0.990  -0.914  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.889   1.081  -0.947  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.946  -0.690  -1.587  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.999  -1.622  -0.032  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.067   0.845   0.004  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.639   2.198   1.284  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.195   1.804   1.338  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.730   0.085   1.724  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.625   1.136  -1.104  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.055  -1.460   1.122  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.543  -1.567   1.134  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.921   0.014  -0.179  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.501   1.882  -1.579  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    8
CONECT    4    5   15   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8   19   20
CONECT    8    9   21
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14
CONECT   14   25
END
Download

SMILES for HMDB0255199 (N-Nitrosoanatabine)

O=NN1CC=CCC1C1=CN=CC=C1
Download

INCHI for HMDB0255199 (N-Nitrosoanatabine)

InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H11N3O
Average Molecular Weight189.218
Monoisotopic Molecular Weight189.090211986
IUPAC Name1-nitroso-1,2,3,6-tetrahydro-2,3'-bipyridine
Traditional Name1-nitroso-3,6-dihydro-2H-2,3'-bipyridine
CAS Registry NumberNot Available
SMILES
O=NN1CC=CCC1C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2
InChI KeyZJOFAFWTOKDIFH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentHydropyridines
Alternative Parents
Substituents
  • Hydropyridine
  • Heteroaromatic compound
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 ID460478
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528366
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 ]