MiMeDB: Showing metabocard for (6S)-5-formyl-5,6,7,8-tetrahydrofolic acid (MMDBc0054073)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:51:18 UTC

Update Date

2022-09-01 02:26:58 UTC

Metabolite ID

MMDBc0054073

Metabolite Identification

Common Name

(6S)-5-formyl-5,6,7,8-tetrahydrofolic acid

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303231707062D          

 36 38  0  0  1  0            999 V2000
   -4.2868   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 21 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  CHG  2   6  -1  27  -1
M  END


  Mrv1652303231707062D          

 36 38  0  0  1  0            999 V2000
   -4.2868   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 21 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  CHG  2   6  -1  27  -1
M  END
> <DATABASE_ID>
MMDBc0054073

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCC([O-])=O)(NC(=O)C1=CC=C(NC[C@@]2([H])CNC3=C(N2C=O)C([O-])=NC(=N)N3)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1

> <INCHI_KEY>
VVIAGPKUTFNRDU-STQMWFEESA-L

> <FORMULA>
C20H21N7O7

> <MOLECULAR_WEIGHT>
471.431

> <EXACT_MASS>
471.151343204

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.677424613251226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-carboxy-4-{[4-({[(6S)-5-formyl-2-imino-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}butanoate

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.8990740999514528

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.211505716598663

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.488972321492062

> <JCHEM_PKA_STRONGEST_BASIC>
2.8698211526085595

> <JCHEM_POLAR_SURFACE_AREA>
222.19999999999996

> <JCHEM_REFRACTIVITY>
158.86390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-carboxy-4-{[4-({[(6S)-5-formyl-2-imino-4-oxido-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      -8.002 -13.860   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -6.668 -13.090   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.000 -15.400   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       2.667 -13.860   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001 -17.710   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.001 -14.630   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O-1
HETATM   28  N   UNK     0       8.002 -15.400   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.336 -17.710   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       6.668 -17.710   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   21                                                       
CONECT   32   14   33                                                       
CONECT   33   32   11                                                       
CONECT   34    2   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

Synonyms

Value	Source
(6S)-5-Formyltetrahydrofolic acid(2-)	Generator
5 Formyltetrahydrofolate	HMDB
5 Formyltetrahydropteroylglutamate	HMDB
5-Formyltetrahydrofolate	HMDB
5-Formyltetrahydrofolate dianion	HMDB
5-Formyltetrahydrofolic acid	HMDB
5-Formyltetrahydrofolic acid dianion	HMDB
5-Formyltetrahydropteroylglutamate	HMDB
Acid, folinic	HMDB
Calcium folinate	HMDB
Calcium leucovorin	HMDB
Factor, citrovorum	HMDB
Folinate, calcium	HMDB
Folinic acid	HMDB
Folinic acid SF	HMDB
Folinic acid-SF	HMDB
Leucovorin	HMDB
Leucovorin, (D)-isomer	HMDB
Leucovorin, (DL)-isomer	HMDB
Leucovorin, (R)-isomer	HMDB
Leucovorin, calcium	HMDB
Leucovorin, calcium (1:1) salt	HMDB
Leucovorin, calcium (1:1) salt, (DL)-isomer	HMDB
Leucovorin, calcium (1:1) salt, pentahydrate	HMDB
Leucovorin, monosodium salt	HMDB
Leukovorin	HMDB
Leukovorum	HMDB
Monosodium salt leucovorin	HMDB
N(5)-Formyltetrahydrofolate	HMDB
Wellcovorin	HMDB

Molecular Formula

C₂₀H₂₁N₇O₇

Average Mass

471.431

Monoisotopic Mass

471.151343204

IUPAC Name

(4S)-4-carboxy-4-{[4-({[(6S)-5-formyl-2-imino-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}butanoate

Traditional Name

(4S)-4-carboxy-4-{[4-({[(6S)-5-formyl-2-imino-4-oxido-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}butanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](CCC([O-])=O)(NC(=O)C1=CC=C(NC[C@@]2([H])CNC3=C(N2C=O)C([O-])=NC(=N)N3)C=C1)C(O)=O

InChI Identifier

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1

InChI Key

VVIAGPKUTFNRDU-STQMWFEESA-L

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboxylic acid dianion (CHEBI:57457 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-1.9	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	2.87	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.86 m³·mol⁻¹	ChemAxon
Polarizability	45.68 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	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View 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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Proteobacteria	3	Human
Bacteria	Actinobacteria	1	Human
Eukaryota/Fungi	Ascomycota	2
Archaea/Archaea	Euryarchaeota	2
Bacteria	Firmicutes	1
Bacteria	Tenericutes	2	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB62757

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

6560146

PDB ID

Not Available

ChEBI ID

57457

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (6S)-5-formyl-5,6,7,8-tetrahydrofolic acid (MMDBc0054073)

MOL for #<Metabolite:0x00007fecc8ca2828>

3D MOL for #<Metabolite:0x00007fecc8ca2828>

3D SDF for #<Metabolite:0x00007fecc8ca2828>

3D-SDF for #<Metabolite:0x00007fecc8ca2828>

PDB for #<Metabolite:0x00007fecc8ca2828>

3D PDB for #<Metabolite:0x00007fecc8ca2828>

SMILES for #<Metabolite:0x00007fecc8ca2828>

INCHI for #<Metabolite:0x00007fecc8ca2828>

Structure for #<Metabolite:0x00007fecc8ca2828>

3D Structure for #<Metabolite:0x00007fecc8ca2828>