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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:52:01 UTC

Update Date

2021-09-26 22:56:11 UTC

HMDB ID

HMDB0246854

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Abametapir

Description

Abametapir, also known as HA44 or DMBP CPD, belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Based on a literature review very few articles have been published on Abametapir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Abametapir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Abametapir 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

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0246854
HETATM    1  C1  UNL     1      -4.949  -0.156   0.437  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.463  -0.107   0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.886  -0.303  -0.919  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.484  -0.249  -0.986  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.712  -0.012   0.119  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.744   0.050   0.079  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.419  -0.131  -1.099  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.823  -0.070  -1.127  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.504   0.172   0.029  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.000   0.236  -0.006  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.799   0.346   1.180  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.470   0.285   1.191  1.00  0.00           N  
HETATM   13  N2  UNL     1      -1.376   0.169   1.298  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.687   0.134   1.449  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.300   0.289   1.383  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.439   0.385  -0.401  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.302  -1.219   0.413  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.504  -0.489  -1.786  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.044  -0.400  -1.938  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.915  -0.324  -2.034  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.312  -0.219  -2.084  1.00  0.00           H  
HETATM   22  H8  UNL     1       5.374  -0.209  -0.945  1.00  0.00           H  
HETATM   23  H9  UNL     1       5.413  -0.304   0.869  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.261   1.307   0.070  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.320   0.537   2.099  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.206   0.280   2.394  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   12   12   25
CONECT   13   14   14
CONECT   14   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
HA44	HMDB
5,5'-Dimethyl-2,2'-bipyridyl	HMDB
DMBP CPD	HMDB

Chemical Formula

C₁₂H₁₂N₂

Average Molecular Weight

184.242

Monoisotopic Molecular Weight

184.100048394

IUPAC Name

5,5'-dimethyl-2,2'-bipyridine

Traditional Name

5,5'-dimethyl-2,2'-bipyridine

CAS Registry Number

Not Available

SMILES

CC1=CC=C(N=C1)C1=CC=C(C)C=N1

InChI Identifier

InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3

InChI Key

PTRATZCAGVBFIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
Methylpyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	2.43	ALOGPS
logP	2.98	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.22 m³·mol⁻¹	ChemAxon
Polarizability	21.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	143.471	30932474
DeepCCS	[M-H]-	141.075	30932474
DeepCCS	[M-2H]-	175.756	30932474
DeepCCS	[M+Na]+	150.356	30932474
AllCCS	[M+H]+	137.8	32859911
AllCCS	[M+H-H2O]+	133.1	32859911
AllCCS	[M+NH4]+	142.1	32859911
AllCCS	[M+Na]+	143.4	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Abametapir	CC1=CC=C(N=C1)C1=CC=C(C)C=N1	2250.1	Standard polar	33892256
Abametapir	CC1=CC=C(N=C1)C1=CC=C(C)C=N1	1571.3	Standard non polar	33892256
Abametapir	CC1=CC=C(N=C1)C1=CC=C(C)C=N1	1746.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Abametapir EI-B (Non-derivatized)	splash10-001i-3900000000-d9c20ecce65bd94f94a1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abametapir GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2900000000-14119beb2c9f50dce8eb	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Abametapir 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 - Abametapir 10V, Positive-QTOF	splash10-000i-0900000000-ff683f11665a07aea9b4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 20V, Positive-QTOF	splash10-000i-0900000000-8b670eaa064ad1fa27c4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 40V, Positive-QTOF	splash10-0a4i-4900000000-65441b1b7cb102c8af53	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 10V, Negative-QTOF	splash10-001i-0900000000-36e7f2c6a43e87fe24c9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 20V, Negative-QTOF	splash10-001i-0900000000-90e6f5c60afad940ada1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 40V, Negative-QTOF	splash10-0kur-2900000000-1393e9382cae78094fd4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 10V, Positive-QTOF	splash10-000i-0900000000-841022a695ed33826691	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 20V, Positive-QTOF	splash10-000i-0900000000-c27aa62d0eb85b62a802	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 40V, Positive-QTOF	splash10-0zir-4900000000-82e53dd090803cf06a97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 10V, Negative-QTOF	splash10-001i-0900000000-8d15c8b43a2a4b2520b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 20V, Negative-QTOF	splash10-001i-0900000000-8d15c8b43a2a4b2520b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Abametapir 40V, Negative-QTOF	splash10-0le9-1900000000-26b96f7efe2724160b50	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

DB11932

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Abametapir

METLIN ID

Not Available

PubChem Compound

15664

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 Abametapir (HMDB0246854)

MOL for HMDB0246854 (Abametapir)

3D MOL for HMDB0246854 (Abametapir)

3D SDF for HMDB0246854 (Abametapir)

3D-SDF for HMDB0246854 (Abametapir)

PDB for HMDB0246854 (Abametapir)

3D PDB for HMDB0246854 (Abametapir)

SMILES for HMDB0246854 (Abametapir)

INCHI for HMDB0246854 (Abametapir)

Structure for HMDB0246854 (Abametapir)

3D Structure for HMDB0246854 (Abametapir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra