MiMeDB: Showing metabocard for 5,6,7,8-tetrahydrofolyl-L-glutamic acid (MMDBc0033121)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:35:38 UTC

Update Date

2022-08-31 22:26:27 UTC

MiMeDB ID

MMDBc0033121

Metabolite Identification

Common Name

5,6,7,8-tetrahydrofolyl-L-glutamic acid

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222362D          

 41 43  0  0  1  0            999 V2000
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5736    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    4.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    5.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2880    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    5.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    6.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    7.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  2  0  0  0  0
 30  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 28  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 21 19  1  1  0  0  0
 27 20  2  0  0  0  0
 21 25  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 34 32  1  1  0  0  0
 40 33  1  0  0  0  0
 34 38  1  0  0  0  0
 34 36  1  0  0  0  0
 36 35  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END


  Mrv0541 02241222362D          

 41 43  0  0  1  0            999 V2000
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5736    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    4.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    5.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2880    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    5.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    6.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    7.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  2  0  0  0  0
 30  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 28  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 21 19  1  1  0  0  0
 27 20  2  0  0  0  0
 21 25  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 34 32  1  1  0  0  0
 40 33  1  0  0  0  0
 34 38  1  0  0  0  0
 34 36  1  0  0  0  0
 36 35  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033121

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/t13?,14-,15-/m0/s1

> <INCHI_KEY>
ZAOGJXDWOQXFBW-FGRDXJNISA-N

> <FORMULA>
C24H30N8O9

> <MOLECULAR_WEIGHT>
574.5432

> <EXACT_MASS>
574.213574598

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.43950903005329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-4.290524407861601

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.519522535908951

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.406415000414595

> <JCHEM_PKA_STRONGEST_BASIC>
4.661484623798026

> <JCHEM_POLAR_SURFACE_AREA>
273.67

> <JCHEM_REFRACTIVITY>
149.67440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.334  -1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334   1.540   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       1.334  -1.540   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -2.667   0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335   0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.668   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669   5.390   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      12.003   3.080   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      13.337   8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.337   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.670   3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.670   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.337   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.671   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.671   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -4.001  -1.540   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      16.004   8.470   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      12.003  12.320   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.004  10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.338  12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.338  10.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.671  10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.670  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670  12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  13.090   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337  14.630   0.000  0.00  0.00           O+0
CONECT    1   30    2                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    8                                                       
CONECT    5    2    7                                                       
CONECT    6   30   28                                                       
CONECT    7    5    8                                                       
CONECT    8    4    9    7                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   21                                                       
CONECT   20   27                                                            
CONECT   21   19   25   23                                                  
CONECT   22   23                                                            
CONECT   23   21   22   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   20   26   32                                                  
CONECT   28    3    6   29                                                  
CONECT   29   28                                                            
CONECT   30    1    6   31                                                  
CONECT   31   30                                                            
CONECT   32   27   34                                                       
CONECT   33   40                                                            
CONECT   34   32   38   36                                                  
CONECT   35   36                                                            
CONECT   36   34   35   37                                                  
CONECT   37   36                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40                                                       
CONECT   40   33   39   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

Synonyms

Value	Source
Tetrahydrofolyl-[glu](2)	ChEBI
THF-L-Glutamate	ChEBI
THF-L-Glutamic acid	Generator
5,6,7,8-Tetrahydrofolyl-L-glutamate	Generator

Chemical Formula

C₂₄H₃₀N₈O₉

Average Molecular Weight

574.5432

Monoisotopic Molecular Weight

574.213574598

IUPAC Name

(2S)-2-[(4S)-4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]pentanedioic acid

Traditional Name

(2S)-2-[(4S)-4-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

InChI Identifier

InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/t13?,14-,15-/m0/s1

InChI Key

ZAOGJXDWOQXFBW-FGRDXJNISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids and derivatives

Alternative Parents

Substituents

Tetrahydrofolic acid or derivatives
Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamic acid or derivatives
Glutamine or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Aminobenzamide
Aminobenzoic acid or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
N-acyl-amine
Pyrimidine
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Benzenoid
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Azacycle
Secondary amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydrofolyl glutamate (CHEBI:27650 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	4.66	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	149.67 m³·mol⁻¹	ChemAxon
Polarizability	57.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-057j-0710090000-3a35aca787d6f8c13308	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f8a-0920120000-d528bbeaaf6eca707783	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ff0-1900000000-2c920e973fa570e49c99	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0000190000-a8cc679033cf52b0b32e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0213290000-bebf00ed7964426b173c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9643020000-3dd0179e9030230b65d4	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24906302

PDB ID

Not Available

ChEBI ID

27650

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Cherest H, Thomas D, Surdin-Kerjan Y: Polyglutamylation of folate coenzymes is necessary for methionine biosynthesis and maintenance of intact mitochondrial genome in Saccharomyces cerevisiae. J Biol Chem. 2000 May 12;275(19):14056-63. doi: 10.1074/jbc.275.19.14056. [PubMed:10799479 ]
Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]

Showing metabocard for 5,6,7,8-tetrahydrofolyl-L-glutamic acid (MMDBc0033121)

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3D Structure for #<Metabolite:0x000055b76a63d040>