Showing metabocard for Delta(1)-pyrroline-(4S)-hydroxy-2-carboxylic acid (MMDBc0055895)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 20:10:01 UTC
Update Date2025-10-07 16:09:27 UTC
Metabolite IDMMDBc0055895
Metabolite Identification
Common NameDelta(1)-pyrroline-(4S)-hydroxy-2-carboxylic acid
DescriptionDelta(1)-pyrroline-(4S)-hydroxy-2-carboxylic acid is a pyrrolidine derivative and belongs to the class of amino acids. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2e2ccb2d28>


  Mrv1652306172222102D          

 10 10  0  0  1  0            999 V2000
    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
    0.5678    1.1143    0.0000 C   0  0  1  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
    1.4652   -0.8227    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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  3  7  1  1  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  6  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007f2e2ccb2d28>

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3D SDF for #<Metabolite:0x00007f2e2ccb2d28>

  Mrv1652306172222102D          

 10 10  0  0  1  0            999 V2000
    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
    0.5678    1.1143    0.0000 C   0  0  1  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
    1.4652   -0.8227    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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  3  7  1  1  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  6  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0055895

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)CN=C(C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1/t3-/m0/s1

> <INCHI_KEY>
AOMLMYXPXUTBQH-VKHMYHEASA-M

> <FORMULA>
C5H6NO3

> <MOLECULAR_WEIGHT>
128.108

> <EXACT_MASS>
128.035316637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.3357000648724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate

> <JCHEM_LOGP>
-0.3897816506666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.509629903901676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6562839469062225

> <JCHEM_PKA_STRONGEST_BASIC>
0.5298136816870889

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
39.8834

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxy-4,5-dihydro-3H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2e2ccb2d28>
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PDB for #<Metabolite:0x00007f2e2ccb2d28>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   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  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      -0.312   2.779   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    3    6                                                       
CONECT    3    1    2    7   10                                             
CONECT    4    1    5    6                                                  
CONECT    5    4    8    9                                                  
CONECT    6    2    4                                                       
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007f2e2ccb2d28>
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SMILES for #<Metabolite:0x00007f2e2ccb2d28>
[H][C@@]1(O)CN=C(C1)C([O-])=O
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INCHI for #<Metabolite:0x00007f2e2ccb2d28>
InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1/t3-/m0/s1
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Synonyms
ValueSource
Delta(1)-Pyrroline-(4S)-hydroxy-2-carboxylateChEBI
delta(1)-Pyrroline-(4S)-hydroxy-2-carboxylic acidGenerator
Δ(1)-pyrroline-(4S)-hydroxy-2-carboxylateGenerator
Δ(1)-pyrroline-(4S)-hydroxy-2-carboxylic acidGenerator
(S)-4-Hydroxy-1-pyrroline-2-carboxylic acidGenerator
Molecular FormulaC5H6NO3
Average Mass128.108
Monoisotopic Mass128.035316637
IUPAC Name(3S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate
Traditional Name(4S)-4-hydroxy-4,5-dihydro-3H-pyrrole-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)CN=C(C1)C([O-])=O
InChI Identifier
InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1/t3-/m0/s1
InChI KeyAOMLMYXPXUTBQH-VKHMYHEASA-M