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Showing metabocard for 1-Pyrroline (HMDB0012497)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:01:43 UTC
Update Date2023-02-21 17:17:50 UTC
HMDB IDHMDB0012497
Secondary Accession Numbers
  • HMDB12497
Metabolite Identification
Common Name1-Pyrroline
Description1-Pyrroline belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 1-Pyrroline exists in all living organisms, ranging from bacteria to humans. In humans, 1-pyrroline is involved in the metabolic disorder called hyperornithinemia with gyrate atrophy (hoga). 1-Pyrroline is an ammoniacal and shrimp tasting compound. 1-Pyrroline is found, on average, in the highest concentration within grape wine. 1-Pyrroline has also been detected, but not quantified in, several different foods, such as cottonseeds (Gossypium), cauliflowers (Brassica oleracea var. botrytis), jew's ears (Auricularia auricula-judae), menthas (Mentha), and common hazelnuts (Corylus avellana). This could make 1-pyrroline a potential biomarker for the consumption of these foods. 1-Pyrroline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1-Pyrroline.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012497 (1-Pyrroline)

Structure #1
  Mrv0541 02241206562D          

  5  5  0  0  0  0            999 V2000
    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0012497 (1-Pyrroline)

HMDB0012497
     RDKit          3D
1-Pyrroline
 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.9812    1.0598    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    1.4156    0.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    0.3950    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.8606   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -0.3820   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    1.6923    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.3138    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    0.6663   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -1.3112   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -1.5931    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.8753    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.5207   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
M  END
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3D SDF for HMDB0012497 (1-Pyrroline)

Structure #1
  Mrv0541 02241206562D          

  5  5  0  0  0  0            999 V2000
    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012497

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC=NC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2

> <INCHI_KEY>
ZVJHJDDKYZXRJI-UHFFFAOYSA-N

> <FORMULA>
C4H7N

> <MOLECULAR_WEIGHT>
69.1051

> <EXACT_MASS>
69.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.810863752059615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydro-2H-pyrrole

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.08137857633333323

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.676081233025519

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
21.5674

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pyrroline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0012497 (1-Pyrroline)

HMDB0012497
     RDKit          3D
1-Pyrroline
 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.9812    1.0598    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    1.4156    0.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    0.3950    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.8606   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -0.3820   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    1.6923    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.3138    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    0.6663   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -1.3112   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -1.5931    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.8753    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.5207   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
M  END
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PDB for HMDB0012497 (1-Pyrroline)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0012497 (1-Pyrroline)

COMPND    HMDB0060246
HETATM    1  C1  UNL     1       1.074  -0.854  -0.222  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.057  -1.414  -0.446  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.142  -0.569  -0.049  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.502   0.816  -0.221  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.874   0.499   0.383  1.00  0.00           C  
HETATM    6  H1  UNL     1       2.030  -1.288  -0.434  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.304  -0.679   1.047  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.047  -0.686  -0.639  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.337   0.980  -1.289  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.028   1.592   0.315  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.803   0.381   1.485  1.00  0.00           H  
HETATM   12  H7  UNL     1       1.635   1.224   0.071  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3
CONECT    3    4    7    8
CONECT    4    5    9   10
CONECT    5   11   12
END
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SMILES for HMDB0012497 (1-Pyrroline)

C1CC=NC1
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INCHI for HMDB0012497 (1-Pyrroline)

InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,4-Dihydro-2H-pyrroleChEBI
Delta(1)-PyrrolineChEBI
Δ(1)-pyrrolineGenerator
Pyr1HMDB
delta-PyrroliniumMeSH, HMDB
Chemical FormulaC4H7N
Average Molecular Weight69.1051
Monoisotopic Molecular Weight69.057849229
IUPAC Name3,4-dihydro-2H-pyrrole
Traditional Name1-pyrroline
CAS Registry Number5724-81-2
SMILES
C1CC=NC1
InChI Identifier
InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
InChI KeyZVJHJDDKYZXRJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
Alternative Parents
Substituents
  • Pyrroline
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Route of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point87.00 to 89.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2349 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.117 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008292
KNApSAcK IDC00007606
Chemspider ID72096
KEGG Compound IDC15668
BioCyc IDCPD-6124
BiGG IDNot Available
Wikipedia LinkPyrroline
METLIN IDNot Available
PubChem Compound79803
PDB IDNot Available
ChEBI ID19092
Food Biomarker OntologyNot Available
VMH IDCE1944
MarkerDB IDNot Available
Good Scents IDrw1584161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available