Showing metabocard for 1-Methylpyrrolinium (MMDBc0048271)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 21:55:26 UTC
Update Date2025-01-16 09:56:19 UTC
Metabolite IDMMDBc0048271
Metabolite Identification
Common Name1-Methylpyrrolinium
DescriptionThis compound belongs to the family of Pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9234102e08>

Structure #1
  Mrv1652309042000402D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -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
    1.2349    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
    0.5678    1.1140    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   6   1
M  END
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3D MOL for #<Metabolite:0x00007f9234102e08>

HMDB0060253
     RDKit          3D
1-Methylpyrrolinium
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1228    0.2551    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    0.1775    0.0800 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1378    1.0845   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.6781   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.8344   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.9410    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1648   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.6117   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.2430    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.0465   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    1.0255    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    0.9864   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -1.3838    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -1.1024   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.9119    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -0.8761    1.6508 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  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  CHG  1   2   1
M  END
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3D SDF for #<Metabolite:0x00007f9234102e08>

Structure #1
  Mrv1652309042000402D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -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
    1.2349    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
    0.5678    1.1140    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
MMDBc0048271

> <DATABASE_NAME>
MIME

> <SMILES>
C[N+]1=CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1

> <INCHI_KEY>
FDWZAOGDOVQOLD-UHFFFAOYSA-N

> <FORMULA>
C5H10N

> <MOLECULAR_WEIGHT>
84.1396

> <EXACT_MASS>
84.081324325

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.24345808612234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3,4-dihydro-2H-pyrrol-1-ium

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.435087665471746

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.01

> <JCHEM_REFRACTIVITY>
37.678999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylpyrrolinium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9234102e08>

HMDB0060253
     RDKit          3D
1-Methylpyrrolinium
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1228    0.2551    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    0.1775    0.0800 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1378    1.0845   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.6781   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.8344   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.9410    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1648   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.6117   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.2430    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.0465   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    1.0255    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    0.9864   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -1.3838    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -1.1024   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.9119    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -0.8761    1.6508 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  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  CHG  1   2   1
M  END
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PDB for #<Metabolite:0x00007f9234102e08>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       1.060   3.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.829  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.305   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.060   2.079   0.000  0.00  0.00           N+1
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    1    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for #<Metabolite:0x00007f9234102e08>

COMPND    HMDB0060253
HETATM    1  C1  UNL     1       2.123   0.255   0.080  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.662   0.178   0.080  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -0.138   1.084  -0.316  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.571   0.678  -0.181  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.380  -0.834  -0.214  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.082  -0.941   0.548  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.478   1.165  -0.407  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.498  -0.612  -0.503  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.514   0.243   1.099  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.241   2.046  -0.707  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.038   1.025   0.736  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.076   0.986  -1.115  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.207  -1.384   0.222  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.150  -1.102  -1.272  1.00  0.00           H  
HETATM   15  H9  UNL     1       0.396  -1.912   0.299  1.00  0.00           H  
HETATM   16  H10 UNL     1      -0.270  -0.876   1.651  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4   10
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6   15   16
END
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SMILES for #<Metabolite:0x00007f9234102e08>

C[N+]1=CCCC1
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INCHI for #<Metabolite:0x00007f9234102e08>

InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1
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Synonyms
ValueSource
1-Methyl-Delta(1)-pyrroliniumChEBI
N-MethylpyrroliniumChEBI
1-Methyl-δ(1)-pyrroliniumGenerator
1-Methyl-delta(1)-pyrrolinium chlorideHMDB
1-Methyl-delta(1)-pyrrolinium, 2-(14)C-labeledHMDB
Molecular FormulaC5H10N
Average Mass84.1396
Monoisotopic Mass84.081324325
IUPAC Name1-methyl-3,4-dihydro-2H-pyrrol-1-ium
Traditional NameN-methylpyrrolinium
CAS Registry NumberNot Available
SMILES
C[N+]1=CCCC1
InChI Identifier
InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1
InChI KeyFDWZAOGDOVQOLD-UHFFFAOYSA-N