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Showing metabocard for 3-(1H-Pyrrol-2-yl)propanoic Acid (HMDB0245768)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:49:16 UTC
Update Date2021-09-26 22:54:26 UTC
HMDB IDHMDB0245768
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(1H-Pyrrol-2-yl)propanoic Acid
Description3-(1H-Pyrrol-2-yl)propanoic Acid belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Based on a literature review a small amount of articles have been published on 3-(1H-Pyrrol-2-yl)propanoic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(1h-pyrrol-2-yl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(1H-Pyrrol-2-yl)propanoic Acid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245768 (3-(1H-Pyrrol-2-yl)propanoic Acid)

  Mrv1652309112100492D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  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  END
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3D MOL for HMDB0245768 (3-(1H-Pyrrol-2-yl)propanoic Acid)

HMDB0245768
     RDKit          3D
3-(1H-Pyrrol-2-yl)propanoic Acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.6053    1.1875    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    0.0067    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -0.3137    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.8760   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.3233   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    0.0215   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.5244   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.7337   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.3631    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.0511    0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.1437    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -1.8694    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.1120   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.9346   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.6395   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    0.7076   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.1209   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.4109    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -0.3795    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0245768 (3-(1H-Pyrrol-2-yl)propanoic Acid)

  Mrv1652309112100492D          

 10 10  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  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  END
> <DATABASE_ID>
HMDB0245768

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-2,5,8H,3-4H2,(H,9,10)

> <INCHI_KEY>
XDNDSAQVXNZKGP-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.154

> <EXACT_MASS>
139.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.27818965207552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-pyrrol-2-yl)propanoic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.8995405466666667

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.580431560272004

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.749386052918252

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
36.7569

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-pyrrol-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245768 (3-(1H-Pyrrol-2-yl)propanoic Acid)

HMDB0245768
     RDKit          3D
3-(1H-Pyrrol-2-yl)propanoic Acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.6053    1.1875    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    0.0067    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -0.3137    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.8760   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.3233   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    0.0215   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.5244   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.7337   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.3631    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.0511    0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.1437    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -1.8694    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.1120   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.9346   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.6395   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    0.7076   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.1209   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.4109    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -0.3795    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0245768 (3-(1H-Pyrrol-2-yl)propanoic Acid)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    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
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3D PDB for HMDB0245768 (3-(1H-Pyrrol-2-yl)propanoic Acid)

COMPND    HMDB0245768
HETATM    1  O1  UNL     1       2.605   1.187   0.376  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.210   0.007   0.735  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.277  -0.314   2.072  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.734  -0.876  -0.325  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.666  -0.323  -1.206  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.591   0.021  -0.518  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.699   0.524  -1.215  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.725   0.734  -0.322  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.255   0.363   0.916  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.978  -0.051   0.748  1.00  0.00           N  
HETATM   11  H1  UNL     1       1.753   0.144   2.821  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.476  -1.869   0.107  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.619  -1.112  -0.996  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.489  -0.935  -2.110  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.110   0.639  -1.638  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.731   0.708  -2.275  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.726   1.121  -0.560  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.843   0.411   1.849  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.392  -0.379   1.541  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7    7   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   19
END
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SMILES for HMDB0245768 (3-(1H-Pyrrol-2-yl)propanoic Acid)

OC(=O)CCC1=CC=CN1
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INCHI for HMDB0245768 (3-(1H-Pyrrol-2-yl)propanoic Acid)

InChI=1S/C7H9NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-2,5,8H,3-4H2,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(1H-Pyrrol-2-yl)propanoateGenerator
Chemical FormulaC7H9NO2
Average Molecular Weight139.154
Monoisotopic Molecular Weight139.063328534
IUPAC Name3-(1H-pyrrol-2-yl)propanoic acid
Traditional Name3-(1H-pyrrol-2-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC1=CC=CN1
InChI Identifier
InChI=1S/C7H9NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-2,5,8H,3-4H2,(H,9,10)
InChI KeyXDNDSAQVXNZKGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentSubstituted pyrroles
Alternative Parents
Substituents
  • Substituted pyrrole
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 ID9461488
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11286501
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 ]