MiMeDB: Showing metabocard for (6S)-5,6,7,8-tetrahydrofolic acid (MMDBc0054075)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:51:20 UTC

Update Date

2022-09-01 02:26:59 UTC

Metabolite ID

MMDBc0054075

Metabolite Identification

Common Name

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

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10181222132D          

 34 36  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  6  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 12 24  1  1  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 11 33  1  1  0  0  0
 12 34  1  1  0  0  0
M  END


  Mrv0541 10181222132D          

 34 36  0  0  0  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  6  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 12 24  1  1  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 11 33  1  1  0  0  0
 12 34  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054075

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(NC[C@@]2([H])CNC3=C(N2)C(O)=NC(=N)N3)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1

> <INCHI_KEY>
MSTNYGQPCMXVAQ-RYUDHWBXSA-N

> <FORMULA>
C19H23N7O6

> <MOLECULAR_WEIGHT>
445.4292

> <EXACT_MASS>
445.170981503

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33079846997619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-5.333876874585586

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2149112395459203

> <JCHEM_PKA_STRONGEST_ACIDIC>
-13.082288776416938

> <JCHEM_PKA_STRONGEST_BASIC>
15.000001098672588

> <JCHEM_POLAR_SURFACE_AREA>
208.25999999999996

> <JCHEM_REFRACTIVITY>
132.4011

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-({[(6S)-4-hydroxy-2-imino-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7   11   21                                                       
CONECT    8   11   22                                                       
CONECT    9    1    2   16                                                  
CONECT   10    3    4   21                                                  
CONECT   11    7    8   23   33                                             
CONECT   12    5   18   24   34                                             
CONECT   13    6   27   28                                                  
CONECT   14   15   17   23                                                  
CONECT   15   14   22   25                                                  
CONECT   16    9   24   29                                                  
CONECT   17   14   26   30                                                  
CONECT   18   12   31   32                                                  
CONECT   19   20   25   26                                                  
CONECT   20   19                                                            
CONECT   21    7   10                                                       
CONECT   22    8   15                                                       
CONECT   23   11   14                                                       
CONECT   24   12   16                                                       
CONECT   25   15   19                                                       
CONECT   26   17   19                                                       
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   18                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Value	Source
(6S)-5,6,7,8-Tetrahydrofolate	ChEBI
(6S)-5,6,7,8-Tetrahydropteroylglutamate	ChEBI
(6S)-H4Folate	ChEBI
(6S)-Tetrahydrofolate	ChEBI
(6S)-Tetrahydrofolic acid	ChEBI
(6S)-THFA	ChEBI
5,6,7,8-Tetrahydrofolate	ChEBI
N-(5,6,7,8-Tetrahydropteroyl)-L-glutamic acid	ChEBI
Tetrahydrofolate	ChEBI
Tetrahydrofolic acid	ChEBI
THF	ChEBI
(6S)-5,6,7,8-Tetrahydropteroylglutamic acid	Generator
(6S)-H4Folic acid	Generator
5,6,7,8-Tetrahydrofolic acid	Generator
N-(5,6,7,8-Tetrahydropteroyl)-L-glutamate	Generator
(6S)-5,6,7,8-Tetrahydrofolic acid	Generator
5,6,7,8-Tetrahydrofolic acid, (L)-isomer	MeSH
Tetrahydropteroylglutamate	MeSH
5,6,7,8-Tetrahydrofolic acid, ion (2-)-isomer	MeSH
5,6,7,8-Tetrahydrofolic acid, (D-(-))-isomer	MeSH
(2S)-2-{[4-({[(6S)-4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate	Generator

Molecular Formula

C₁₉H₂₃N₇O₆

Average Mass

445.4292

Monoisotopic Mass

445.170981503

IUPAC Name

(2S)-2-{[4-({[(6S)-4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

Traditional Name

(2S)-2-{[4-({[(6S)-4-hydroxy-2-imino-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(NC[C@@]2([H])CNC3=C(N2)C(O)=NC(=N)N3)C=C1)C(O)=O

InChI Identifier

InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1

InChI Key

MSTNYGQPCMXVAQ-RYUDHWBXSA-N

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

5,6,7,8-tetrahydrofolic acid (CHEBI:15635 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-5.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-13	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	208.26 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	132.4 m³·mol⁻¹	ChemAxon
Polarizability	44.33 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_5_52) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-005a-0321900000-806d326ed7665c62ee13	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0951300000-03607a01f0842f177170	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0920000000-a669623379da5ac89208	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-0001900000-535971052b80b0699a2e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fbc-1346900000-37b6b740cafe7f89f238	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9441000000-d269bea3204e174044ce	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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
Viruses/Heunggongvirae	Uroviricota	8
Bacteria	Cyanobacteria	35	Human
Bacteria	Firmicutes	171	Human feces; Human ; Catfish ; Cattle ; Human supragingival plaque; Human subgingival plaque; Human saliva
Bacteria	Proteobacteria	441	Human ; Human feces; River trout ; Cattle ; Rat ; Pig ; Lion ; Human feces; pleural fluid plaque; bal; Human stool; Sheep ; Chicken ; Human subgingival plaque; Human saliva; Turkey ; Dog ; American dog tick
Bacteria	Actinobacteria	58	Human ; Cattle ; Human feces
Archaea/Archaea	Crenarchaeota	19
Bacteria	Aquificae	5
Bacteria	Bacteroidetes	14	Human ; Human feces
Archaea/Archaea	Thaumarchaeota	2
Bacteria	Chloroflexi	10
Bacteria	Chlorobi	11
Bacteria	Deinococcus-thermus	5
Eukaryota/Fungi	Ascomycota	10	Human feces; Human saliva; Human supragingival plaque
Bacteria	Elusimicrobia	2
Archaea/Archaea	Euryarchaeota	22
Bacteria	Acidobacteria	3
Bacteria	Thermotogae	10
Bacteria	Spirochaetes	17	Human ; Pig ; Relapsing fever tick
Bacteria	Planctomycetes	1
Archaea	Crenarchaeota	1
Bacteria	nah	1
Viruses/Bamfordvirae	Nucleocytoviricota	2
Eukaryota/Fungi	Basidiomycota	1
Eukaryota/Fungi	Microsporidia	1
Viruses/Heunggongvirae	Peploviricota	4
Bacteria	Tenericutes	21	Human ; Goat ; Pig
Archaea	Euryarchaeota	1
Bacteria	Fusobacteria	1	Human ; Human feces
Bacteria	Nitrospirae	1
Bacteria	Chlamydiae	9	Human ; Sheep ; Cat
Bacteria	Dictyoglomi	2
Bacteria	Verrucomicrobia	1

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

Not Available

DrugBank ID

DB02031

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

5289465

PDB ID

Not Available

ChEBI ID

15635

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)-5,6,7,8-tetrahydrofolic acid (MMDBc0054075)

MOL for #<Metabolite:0x00007fec91062e00>

3D MOL for #<Metabolite:0x00007fec91062e00>

3D SDF for #<Metabolite:0x00007fec91062e00>

3D-SDF for #<Metabolite:0x00007fec91062e00>

PDB for #<Metabolite:0x00007fec91062e00>

3D PDB for #<Metabolite:0x00007fec91062e00>

SMILES for #<Metabolite:0x00007fec91062e00>

INCHI for #<Metabolite:0x00007fec91062e00>

Structure for #<Metabolite:0x00007fec91062e00>

3D Structure for #<Metabolite:0x00007fec91062e00>