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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:21:48 UTC

Update Date

2021-09-26 22:57:00 UTC

HMDB ID

HMDB0247356

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(p-Aminobenzamido)pyridine

Description

2-(p-Aminobenzamido)pyridine, also known as carbopyridine, belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety. Based on a literature review very few articles have been published on 2-(p-Aminobenzamido)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(p-aminobenzamido)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(p-Aminobenzamido)pyridine 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


  Mrv1652309112102222D          

 16 17  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -1.6500    0.0000 O   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 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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247356

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,13H2,(H,14,15,16)

> <INCHI_KEY>
GBYNWLIJDNPFRH-UHFFFAOYSA-N

> <FORMULA>
C12H11N3O

> <MOLECULAR_WEIGHT>
213.24

> <EXACT_MASS>
213.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.76935536519045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(pyridin-2-yl)benzamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6129897706666667

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.533366433292457

> <JCHEM_PKA_STRONGEST_BASIC>
3.0155083960645706

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
64.44850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminobenzamidopyridine

> <JCHEM_VEBER_RULE>
0

$$$$

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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0247356
HETATM    1  N1  UNL     1       3.752   1.419  -1.665  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.852   0.565  -0.959  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.820  -0.053  -1.637  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.941  -0.886  -0.952  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.121  -1.079   0.402  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.215  -1.940   1.167  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.744  -2.963   1.725  1.00  0.00           O  
HETATM    8  N2  UNL     1      -1.163  -1.707   1.315  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.895  -0.621   0.790  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.273  -0.517   0.998  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.968   0.556   0.483  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.325   1.533  -0.235  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.947   1.409  -0.431  1.00  0.00           C  
HETATM   14  N3  UNL     1      -1.332   0.357   0.086  1.00  0.00           N  
HETATM   15  C11 UNL     1       2.166  -0.455   1.091  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.027   0.367   0.397  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.155   2.267  -1.207  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.024   1.214  -2.648  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.682   0.105  -2.715  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.120  -1.384  -1.496  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.721  -2.405   1.893  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.797  -1.268   1.555  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.050   0.664   0.631  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.867   2.369  -0.635  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.442   2.188  -1.002  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.306  -0.607   2.153  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.855   0.873   0.897  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   15
CONECT    6    7    7    8
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   25
CONECT   15   16   16   26
CONECT   16   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Aminobenzamidopyridine	HMDB
4-Aminobenzamidopyridine dihydrochloride	HMDB
Carbopyridine	HMDB
Para-aminobenzamidopyridine	HMDB

Chemical Formula

C₁₂H₁₁N₃O

Average Molecular Weight

213.24

Monoisotopic Molecular Weight

213.090211986

IUPAC Name

4-amino-N-(pyridin-2-yl)benzamide

Traditional Name

4-aminobenzamidopyridine

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1)C(=O)NC1=CC=CC=N1

InChI Identifier

InChI=1S/C12H11N3O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,13H2,(H,14,15,16)

InChI Key

GBYNWLIJDNPFRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids and derivatives

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzamide
Benzoyl
Aniline or substituted anilines
Pyridine
Imidolactam
Heteroaromatic compound
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary amine
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.42	ALOGPS
logP	1.61	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.45 m³·mol⁻¹	ChemAxon
Polarizability	21.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	145.621	30932474
DeepCCS	[M-H]-	143.263	30932474
DeepCCS	[M-2H]-	177.367	30932474
DeepCCS	[M+Na]+	152.099	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	153.2	32859911
AllCCS	[M+Na]+	154.3	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	150.7	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(p-Aminobenzamido)pyridine	NC1=CC=C(C=C1)C(=O)NC1=CC=CC=N1	3431.1	Standard polar	33892256
2-(p-Aminobenzamido)pyridine	NC1=CC=C(C=C1)C(=O)NC1=CC=CC=N1	2355.5	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine	NC1=CC=C(C=C1)C(=O)NC1=CC=CC=N1	2361.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(p-Aminobenzamido)pyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=CC=N2)C=C1	2544.5	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=CC=N2)C=C1	2364.4	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=CC=N2)C=C1	3146.1	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=CC=N1	2232.9	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=CC=N1	2215.6	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=CC=N1	3140.4	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C	2460.0	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C	2381.0	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C	3045.8	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1	2296.1	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1	2323.5	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1	2740.2	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=N1	2234.7	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=N1	2304.4	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)C1=CC=CC=N1	2633.2	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=CC=N2)C=C1	2773.2	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=CC=N2)C=C1	2521.8	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)NC2=CC=CC=N2)C=C1	3252.3	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=CC=N1	2425.2	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=CC=N1	2396.2	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)C1=CC=CC=N1	3183.2	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C(C)(C)C	2925.2	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C(C)(C)C	2750.8	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C(C)(C)C	3142.2	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1	2743.2	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1	2662.7	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1	2935.3	Standard polar	33892256
2-(p-Aminobenzamido)pyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=N1	2905.8	Semi standard non polar	33892256
2-(p-Aminobenzamido)pyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=N1	2883.1	Standard non polar	33892256
2-(p-Aminobenzamido)pyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC=N1	2902.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(p-Aminobenzamido)pyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9700000000-0c5c7878577891898431	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(p-Aminobenzamido)pyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2-(p-Aminobenzamido)pyridine 10V, Positive-QTOF	splash10-03di-0390000000-547e71ee19e7fea4f83b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(p-Aminobenzamido)pyridine 20V, Positive-QTOF	splash10-00di-2930000000-b30ced2dbef65b7fb4cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(p-Aminobenzamido)pyridine 40V, Positive-QTOF	splash10-00r6-9300000000-ca1db2955c3d6d4ef525	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(p-Aminobenzamido)pyridine 10V, Negative-QTOF	splash10-03di-0090000000-5edc81129a3dcbdeb70d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(p-Aminobenzamido)pyridine 20V, Negative-QTOF	splash10-0006-9130000000-60814a5b81a7d2f94ff5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(p-Aminobenzamido)pyridine 40V, Negative-QTOF	splash10-0006-9400000000-8b7b079990543138d78b	2021-10-12	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

73981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

81976

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 2-(p-Aminobenzamido)pyridine (HMDB0247356)

MOL for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

3D MOL for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

3D SDF for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

3D-SDF for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

PDB for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

3D PDB for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

SMILES for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

INCHI for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

Structure for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

3D Structure for HMDB0247356 (2-(p-Aminobenzamido)pyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra