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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:50:07 UTC

Update Date

2021-09-26 22:58:48 UTC

HMDB ID

HMDB0248486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Antigastrin

Description

Antigastrin belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on Antigastrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Antigastrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Antigastrin 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


  Mrv1652309112103502D          

 16 17  0  0  0  0            999 V2000
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   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
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248486

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2S/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-9,12H,(H2,14,16)

> <INCHI_KEY>
FOQYDURHXZVLFT-UHFFFAOYSA-N

> <FORMULA>
C13H12N2S

> <MOLECULAR_WEIGHT>
228.31

> <EXACT_MASS>
228.072119568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.51523984139446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-2-(pyridin-2-yl)ethanethioamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.538889225666666

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55118146765135

> <JCHEM_PKA_STRONGEST_BASIC>
3.9214250324639166

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
69.31930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-2-(pyridin-2-yl)ethanethioamide

> <JCHEM_VEBER_RULE>
1

$$$$

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  -5.390   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM   16  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0248486
HETATM    1  N1  UNL     1       0.806  -3.163   0.234  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.274  -2.234   0.295  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.557  -2.649   1.202  1.00  0.00           S  
HETATM    4  C2  UNL     1      -0.138  -0.992  -0.466  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.239  -0.040  -0.349  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.693   0.570  -1.501  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.712   1.484  -1.540  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.309   1.800  -0.326  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.870   1.203   0.833  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.846   0.287   0.859  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.126  -0.242  -0.155  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.612  -0.157   1.127  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.790   0.551   1.376  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.462   1.159   0.350  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.934   1.046  -0.918  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.804   0.363  -1.135  1.00  0.00           N  
HETATM   17  H1  UNL     1       1.583  -3.121   0.944  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.781  -3.869  -0.535  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.071  -1.308  -1.550  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.241   0.341  -2.479  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.037   1.940  -2.476  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.112   2.521  -0.350  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.372   1.487   1.754  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.490  -0.186   1.759  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.059  -0.648   1.919  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.168   0.615   2.381  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.392   1.723   0.515  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.443   1.519  -1.767  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    4
CONECT    4    5   11   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
CONECT   11   12   12   16
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   27
CONECT   15   16   16   28
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂N₂S

Average Molecular Weight

228.31

Monoisotopic Molecular Weight

228.072119568

IUPAC Name

2-phenyl-2-(pyridin-2-yl)ethanethioamide

Traditional Name

2-phenyl-2-(pyridin-2-yl)ethanethioamide

CAS Registry Number

Not Available

SMILES

NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C13H12N2S/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-9,12H,(H2,14,16)

InChI Key

FOQYDURHXZVLFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Thioamide
Azacycle
Thiocarboxylic acid amide
Organic nitrogen compound
Hydrocarbon derivative
Thiocarbonyl group
Organosulfur compound
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	2.56	ALOGPS
logP	2.54	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.55	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.32 m³·mol⁻¹	ChemAxon
Polarizability	24.52 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]+	144.794	30932474
DeepCCS	[M-H]-	142.436	30932474
DeepCCS	[M-2H]-	176.369	30932474
DeepCCS	[M+Na]+	151.17	30932474
AllCCS	[M+H]+	149.9	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.9	32859911
AllCCS	[M-H]-	150.9	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antigastrin	NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	3273.4	Standard polar	33892256
Antigastrin	NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	1972.7	Standard non polar	33892256
Antigastrin	NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	2206.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Antigastrin,1TMS,isomer #1	C[Si](C)(C)NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	2101.4	Semi standard non polar	33892256
Antigastrin,1TMS,isomer #1	C[Si](C)(C)NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	1992.2	Standard non polar	33892256
Antigastrin,1TMS,isomer #1	C[Si](C)(C)NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	2905.0	Standard polar	33892256
Antigastrin,2TMS,isomer #1	C[Si](C)(C)N(C(=S)C(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2102.1	Semi standard non polar	33892256
Antigastrin,2TMS,isomer #1	C[Si](C)(C)N(C(=S)C(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	1977.4	Standard non polar	33892256
Antigastrin,2TMS,isomer #1	C[Si](C)(C)N(C(=S)C(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C	2779.4	Standard polar	33892256
Antigastrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	2257.5	Semi standard non polar	33892256
Antigastrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	2181.6	Standard non polar	33892256
Antigastrin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)C(C1=CC=CC=C1)C1=CC=CC=N1	3009.0	Standard polar	33892256
Antigastrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2573.0	Semi standard non polar	33892256
Antigastrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2518.5	Standard non polar	33892256
Antigastrin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C(C1=CC=CC=C1)C1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2898.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Antigastrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2920000000-1fa9790d07b20f0725fd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antigastrin 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 - Antigastrin 10V, Positive-QTOF	splash10-03di-0090000000-8697ec075da7be956418	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antigastrin 20V, Positive-QTOF	splash10-03di-0390000000-f1080b281a5e40185200	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antigastrin 40V, Positive-QTOF	splash10-014i-0900000000-4ab354e6b7a134efc580	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antigastrin 10V, Negative-QTOF	splash10-016r-0890000000-36549fb1e81e3eb19b3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antigastrin 20V, Negative-QTOF	splash10-0a4i-9100000000-b66ce00ecc43089dde52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antigastrin 40V, Negative-QTOF	splash10-0a4i-9000000000-286b63d3516de7d14a12	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

2297503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25232

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 Antigastrin (HMDB0248486)

MOL for HMDB0248486 (Antigastrin)

3D MOL for HMDB0248486 (Antigastrin)

3D SDF for HMDB0248486 (Antigastrin)

3D-SDF for HMDB0248486 (Antigastrin)

PDB for HMDB0248486 (Antigastrin)

3D PDB for HMDB0248486 (Antigastrin)

SMILES for HMDB0248486 (Antigastrin)

INCHI for HMDB0248486 (Antigastrin)

Structure for HMDB0248486 (Antigastrin)

3D Structure for HMDB0248486 (Antigastrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra