Showing metabocard for 1-Pyrroline (MMDBc0029965)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:48:40 UTC
Update Date2024-09-29 13:14:57 UTC
Metabolite IDMMDBc0029965
Metabolite Identification
Common Name1-Pyrroline
DescriptionPyrrolines, also known under the name dihydropyrroles, are three different heterocyclic organic chemical compounds which differ in the position of the double bond. Pyrrolines are formally derived from the aromate pyrrole by hydrogenation. 1-Pyrroline is a cyclic imine while 2-pyrroline and 3-pyrroline are cyclic amines.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb31b3ea70>

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 #<Metabolite:0x00007fdb31b3ea70>

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 #<Metabolite:0x00007fdb31b3ea70>

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>
MMDBc0029965

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fdb31b3ea70>

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 #<Metabolite:0x00007fdb31b3ea70>

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 #<Metabolite:0x00007fdb31b3ea70>

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 #<Metabolite:0x00007fdb31b3ea70>

C1CC=NC1
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INCHI for #<Metabolite:0x00007fdb31b3ea70>

InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
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Synonyms
ValueSource
3,4-Dihydro-2H-pyrroleChEBI
Delta(1)-PyrrolineChEBI
Δ(1)-pyrrolineGenerator
Pyr1HMDB
delta-PyrroliniumMeSH, HMDB
Molecular FormulaC4H7N
Average Mass69.1051
Monoisotopic Mass69.057849229
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