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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:10:01 UTC
Update Date2022-08-12 20:09:28 UTC
Metabolite IDMMDBc0055895
Metabolite Identification
Common NameDelta(1)-pyrroline-(4S)-hydroxy-2-carboxylic acid
Description(S)-4-hydroxy-1-pyrroline-2-carboxylate, also known as Delta(1)-pyrroline-(4S)-hydroxy-2-carboxylate, belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on (S)-4-hydroxy-1-pyrroline-2-carboxylate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece8939e00>


  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:0x00007fece8939e00>

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3D SDF for #<Metabolite:0x00007fece8939e00>

  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:0x00007fece8939e00>
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PDB for #<Metabolite:0x00007fece8939e00>
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:0x00007fece8939e00>
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SMILES for #<Metabolite:0x00007fece8939e00>
[H][C@@]1(O)CN=C(C1)C([O-])=O
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INCHI for #<Metabolite:0x00007fece8939e00>
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