Showing metabocard for L-prolinamide (MMDBc0054542)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:17:14 UTC
Update Date2022-08-12 20:09:01 UTC
Metabolite IDMMDBc0054542
Metabolite Identification
Common NameL-prolinamide
DescriptionL-prolinamide belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. L-prolinamide is a very strong basic compound (based on its pKa). The carboxamide derivative of L-proline.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f120c01fde0>


  Mrv0541 05041407052D          

  9  9  0  0  1  0            999 V2000
    0.9803   -0.1553    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  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 N   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
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  4  9  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f120c01fde0>

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3D SDF for #<Metabolite:0x00007f120c01fde0>

  Mrv0541 05041407052D          

  9  9  0  0  1  0            999 V2000
    0.9803   -0.1553    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  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 N   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
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  4  9  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054542

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CCCN1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1

> <INCHI_KEY>
VLJNHYLEOZPXFW-BYPYZUCNSA-N

> <FORMULA>
C5H10N2O

> <MOLECULAR_WEIGHT>
114.1457

> <EXACT_MASS>
114.079312952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.073533951663231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-pyrrolidine-2-carboximidic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-2.4337069298907794

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.058261802556873

> <JCHEM_PKA_STRONGEST_BASIC>
9.77021984144731

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
40.8231

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-pyrrolidine-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f120c01fde0>
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PDB for #<Metabolite:0x00007f120c01fde0>
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    5    7    9                                             
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    3    4                                                       
CONECT    8    5                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x00007f120c01fde0>
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SMILES for #<Metabolite:0x00007f120c01fde0>
[H][C@]1(CCCN1)C(O)=N
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INCHI for #<Metabolite:0x00007f120c01fde0>
InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
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Synonyms
ValueSource
(S)-Pyrrolidine-2-carboxamideChEBI
ProlinamideChEBI
2-PyrrolidinecarboxamideMeSH
Prolinamide, (L)-isomerMeSH
Molecular FormulaC5H10N2O
Average Mass114.1457
Monoisotopic Mass114.079312952
IUPAC Name(2S)-pyrrolidine-2-carboximidic acid
Traditional Name(2S)-pyrrolidine-2-carboximidic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CCCN1)C(O)=N
InChI Identifier
InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
InChI KeyVLJNHYLEOZPXFW-BYPYZUCNSA-N