Showing metabocard for N-acetyl-D-proline (MMDBc0033151)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:36:48 UTC
Update Date2022-08-31 22:26:44 UTC
Metabolite IDMMDBc0033151
Metabolite Identification
Common NameN-acetyl-D-proline
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92384ce948>


  Mrv0541 02231216532D          

 11 11  0  0  1  0            999 V2000
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   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 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    1.1143    0.0000 C   0  0  2  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 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92384ce948>

Download
3D SDF for #<Metabolite:0x00007f92384ce948>

  Mrv0541 02231216532D          

 11 11  0  0  1  0            999 V2000
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   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 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    1.1143    0.0000 C   0  0  2  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 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033151

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N1CCC[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1

> <INCHI_KEY>
GNMSLDIYJOSUSW-ZCFIWIBFSA-N

> <FORMULA>
C7H11NO3

> <MOLECULAR_WEIGHT>
157.1671

> <EXACT_MASS>
157.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.446506843711768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-acetylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.48719913400000003

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.893524455893097

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1182616826574119

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
37.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylproline

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f92384ce948>
Download
PDB for #<Metabolite:0x00007f92384ce948>
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.915   0.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.090   3.157   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for #<Metabolite:0x00007f92384ce948>
Download
SMILES for #<Metabolite:0x00007f92384ce948>
CC(=O)N1CCC[C@@H]1C(O)=O
Download
INCHI for #<Metabolite:0x00007f92384ce948>
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
Download
Synonyms
ValueSource
(2R)-1-Acetylpyrrolidine-2-carboxylic acidChEBI
1-ACETYL-D-prolineChEBI
(2R)-1-Acetylpyrrolidine-2-carboxylateGenerator
1-AcetylprolineMeSH
N-AcetylprolineMeSH
N-Acetylproline, (L)-isomerMeSH
Molecular FormulaC7H11NO3
Average Mass157.1671
Monoisotopic Mass157.073893223
IUPAC Name(2R)-1-acetylpyrrolidine-2-carboxylic acid
Traditional NameN-acetylproline
CAS Registry NumberNot Available
SMILES
CC(=O)N1CCC[C@@H]1C(O)=O
InChI Identifier
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
InChI KeyGNMSLDIYJOSUSW-ZCFIWIBFSA-N