Hmdb loader

Showing metabocard for Homarine (HMDB0253198)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:25:27 UTC
Update Date2022-09-22 17:45:20 UTC
HMDB IDHMDB0253198
Secondary Accession NumbersNone
Metabolite Identification
Common NameHomarine
Description1-methylpyridin-1-ium-2-carboxylate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 1-methylpyridin-1-ium-2-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Homarine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Homarine 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 HMDB0253198 (Homarine)

  Mrv1533004161516082D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  3  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   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
M  CHG  2   2   1  10  -1
M  END
Download

3D MOL for HMDB0253198 (Homarine)

HMDB0253198
     RDKit          3D
Homarine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.4581   -1.4530   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.6401   -0.0456 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9757   -1.1890   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.4320   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349    0.9483    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.4759    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    0.6921    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    1.2928    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    0.7093    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    2.6884    0.2136 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1165   -2.5281   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -1.3434    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -1.2514   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.2691   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.8446   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    1.5938    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    2.5501    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
M  CHG  2   2   1  10  -1
M  END
Download

3D SDF for HMDB0253198 (Homarine)

  Mrv1533004161516082D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  3  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   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
HMDB0253198

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3

> <INCHI_KEY>
BRTLKRNVNFIOPJ-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.138

> <EXACT_MASS>
137.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.269040504928578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyridin-1-ium-2-carboxylate

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-3.6102109391384123

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2862185449581256

> <JCHEM_POLAR_SURFACE_AREA>
44.01

> <JCHEM_REFRACTIVITY>
48.0273

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylpyridin-1-ium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253198 (Homarine)

HMDB0253198
     RDKit          3D
Homarine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.4581   -1.4530   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.6401   -0.0456 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9757   -1.1890   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.4320   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349    0.9483    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.4759    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    0.6921    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    1.2928    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    0.7093    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    2.6884    0.2136 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1165   -2.5281   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -1.3434    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -1.2514   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.2691   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.8446   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    1.5938    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    2.5501    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
M  CHG  2   2   1  10  -1
M  END
Download

PDB for HMDB0253198 (Homarine)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0253198 (Homarine)

COMPND    HMDB0253198
HETATM    1  C1  UNL     1      -1.458  -1.453  -0.080  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.270  -0.640  -0.046  1.00  0.00           N1+
HETATM    3  C2  UNL     1       0.976  -1.189  -0.107  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.123  -0.432  -0.076  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.035   0.948   0.021  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.763   1.476   0.082  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.389   0.692   0.049  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.700   1.293   0.116  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.789   0.709   0.096  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.753   2.688   0.214  1.00  0.00           O1-
HETATM   11  H1  UNL     1      -1.116  -2.528  -0.086  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.027  -1.343   0.865  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.117  -1.251  -0.948  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.053  -2.269  -0.184  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.116  -0.845  -0.124  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.906   1.594   0.050  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.648   2.550   0.159  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    7
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   10
END
Download

SMILES for HMDB0253198 (Homarine)

C[N+]1=CC=CC=C1C([O-])=O
Download

INCHI for HMDB0253198 (Homarine)

InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methylpyridin-1-ium-2-carboxylic acidGenerator
Picolinic acid N-methylbetaineMeSH
Chemical FormulaC7H7NO2
Average Molecular Weight137.138
Monoisotopic Molecular Weight137.047678469
IUPAC Name1-methylpyridin-1-ium-2-carboxylate
Traditional Name1-methylpyridin-1-ium-2-carboxylate
CAS Registry NumberNot Available
SMILES
C[N+]1=CC=CC=C1C([O-])=O
InChI Identifier
InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
InChI KeyBRTLKRNVNFIOPJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • N-methylpyridinium
  • Pyridinium
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3494
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]