MiMeDB: Showing metabocard for (6S)-10-formyltetrahydrofolic acid (MMDBc0054072)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:51:17 UTC

Update Date

2022-09-01 02:26:57 UTC

Metabolite ID

MMDBc0054072

Metabolite Identification

Common Name

(6S)-10-formyltetrahydrofolic acid

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005251513432D          

 36 38  0  0  0  0            999 V2000
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  6  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 13 24  1  1  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28  9  2  0  0  0  0
 29 14  2  0  0  0  0
 30 14  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 34 19  1  0  0  0  0
 11 35  1  1  0  0  0
 13 36  1  1  0  0  0
M  CHG  2  30  -1  32  -1
M  END


  Mrv1533005251513432D          

 36 38  0  0  0  0            999 V2000
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  6  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 13 24  1  1  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28  9  2  0  0  0  0
 29 14  2  0  0  0  0
 30 14  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 34 19  1  0  0  0  0
 11 35  1  1  0  0  0
 13 36  1  1  0  0  0
M  CHG  2  30  -1  32  -1
M  END
> <DATABASE_ID>
MMDBc0054072

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCC([O-])=O)(NC(=O)C1=CC=C(C=C1)N(C[C@@]1([H])CNC2=C(N1)C([O-])=NC(=N)N2)C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13+/m1/s1

> <INCHI_KEY>
AUFGTPPARQZWDO-YPMHNXCESA-L

> <FORMULA>
C20H21N7O7

> <MOLECULAR_WEIGHT>
471.431

> <EXACT_MASS>
471.151343204

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.51727580192649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-4.020508678889728

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.679888162297926

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9489079344969116

> <JCHEM_PKA_STRONGEST_BASIC>
5.75366626753766

> <JCHEM_POLAR_SURFACE_AREA>
222.19999999999996

> <JCHEM_REFRACTIVITY>
157.08310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-carboxy-4-{[4-(N-{[(6R)-2-imino-4-oxido-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}formamido)phenyl]formamido}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-15         0                                  
HETATM    1  C   UNK     0       0.667  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.335  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.002   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.668  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.668   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.668  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.002   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.001  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.002   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.669   5.390   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.003   6.160   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       7.335   1.540   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       4.668   3.080   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -3.334  -3.080   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       8.669   3.850   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       7.335   6.160   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       3.334  -0.770   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       4.668  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.003  -3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.669  -1.540   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      -2.001  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.668   6.160   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0      -3.334  -6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.002  -6.160   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.334   2.310   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.002  -4.620   0.000  0.00  0.00           H+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7   11   22                                                       
CONECT    8   11   27                                                       
CONECT    9   27   28                                                       
CONECT   10    1    2   17                                                  
CONECT   11    7    8   23   35                                             
CONECT   12    3    4   27                                                  
CONECT   13    5   19   24   36                                             
CONECT   14    6   29   30                                                  
CONECT   15   16   18   23                                                  
CONECT   16   15   22   25                                                  
CONECT   17   10   24   31                                                  
CONECT   18   15   26   32                                                  
CONECT   19   13   33   34                                                  
CONECT   20   21   25   26                                                  
CONECT   21   20                                                            
CONECT   22    7   16                                                       
CONECT   23   11   15                                                       
CONECT   24   13   17                                                       
CONECT   25   16   20                                                       
CONECT   26   18   20                                                       
CONECT   27    8    9   12                                                  
CONECT   28    9                                                            
CONECT   29   14                                                            
CONECT   30   14                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   19                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

Synonyms

Value	Source
(6S)-10-Formyltetrahydrofolate	ChEBI
10-Formyltetrahydrofolate dianion	ChEBI
(6S)-10-Formyltetrahydrofolic acid	Generator
10-Formyltetrahydrofolic acid dianion	Generator
10-Formyl-tetrahydrofolic acid mono-L-glutamic acid	Generator
10-Formyltetrahydrofolate	ChEBI
10-Formyltetrahydrofolic acid	Generator
10-Formyltetrahydrofolic acid(2-)	Generator

Molecular Formula

C₂₀H₂₁N₇O₇

Average Mass

471.431

Monoisotopic Mass

471.151343204

IUPAC Name

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

Traditional Name

(4S)-4-carboxy-4-{[4-(N-{[(6R)-2-imino-4-oxido-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}formamido)phenyl]formamido}butanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](CCC([O-])=O)(NC(=O)C1=CC=C(C=C1)N(C[C@@]1([H])CNC2=C(N1)C([O-])=NC(=N)N2)C=O)C(O)=O

InChI Identifier

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13+/m1/s1

InChI Key

AUFGTPPARQZWDO-YPMHNXCESA-L

Chemical Taxonomy

Description

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
Acylaminobenzoic 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
Benzamide
Benzoic acid or derivatives
Anilide
Benzoyl
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Pyrimidine
Benzenoid
Tertiary carboxylic acid amide
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Primary amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboxylic acid dianion (CHEBI:57454 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	5.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.08 m³·mol⁻¹	ChemAxon
Polarizability	45.52 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	Firmicutes	167	Human feces; Human ; Catfish ; Cattle
Bacteria	Proteobacteria	428	Human ; Human feces; Pig ; River trout ; Rat ; Sheep ; Chicken ; Cattle ; Turkey ; Dog ; Lion ; American dog tick
Bacteria	Actinobacteria	61	Human ; Cattle ; Human feces
Eukaryota/Fungi	Ascomycota	2
Bacteria	nah	1
Bacteria	Tenericutes	14	Human ; Goat
Bacteria	Bacteroidetes	13	Human ; Human feces
Bacteria	Spirochaetes	14	Pig ; Human
Bacteria	Chloroflexi	10
Bacteria	Elusimicrobia	1
Bacteria	Thermotogae	9
Bacteria	Fusobacteria	1	Human ; Human feces
Archaea/Archaea	Euryarchaeota	17
Bacteria	Deinococcus-thermus	5
Bacteria	Nitrospirae	1
Bacteria	Cyanobacteria	34	Human
Bacteria	Aquificae	4
Bacteria	Chlorobi	11
Bacteria	Planctomycetes	1
Bacteria	Acidobacteria	3
Bacteria	Verrucomicrobia	2	Human ; Human feces
Archaea/Archaea	Thaumarchaeota	2
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Dictyoglomi	2
Archaea/Archaea	Crenarchaeota	5

Exposure Sources

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

46878370

PDB ID

Not Available

ChEBI ID

57454

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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)-10-formyltetrahydrofolic acid (MMDBc0054072)

MOL for #<Metabolite:0x00007fdb70205af0>

3D MOL for #<Metabolite:0x00007fdb70205af0>

3D SDF for #<Metabolite:0x00007fdb70205af0>

3D-SDF for #<Metabolite:0x00007fdb70205af0>

PDB for #<Metabolite:0x00007fdb70205af0>

3D PDB for #<Metabolite:0x00007fdb70205af0>

SMILES for #<Metabolite:0x00007fdb70205af0>

INCHI for #<Metabolite:0x00007fdb70205af0>

Structure for #<Metabolite:0x00007fdb70205af0>

3D Structure for #<Metabolite:0x00007fdb70205af0>