NP-MRD: Showing NP-Card for Tetrahydrofolyl-[Glu](n) (NP0087651)

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Record Information

Version

2.0

Created at

2022-05-11 16:55:50 UTC

Updated at

2022-05-11 16:55:50 UTC

NP-MRD ID

NP0087651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetrahydrofolyl-[Glu](n)

Description

Tetrahydrofolyl-[Glu](n), also known as THF-L-glutamic acid or THF-polyglutamate, 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). Tetrahydrofolyl-[Glu](n) is a strong basic compound (based on its pKa). Within humans, tetrahydrofolyl-[glu](N) participates in a number of enzymatic reactions. In particular, tetrahydrofolyl-[glu](N) can be biosynthesized from tetrahydrofolyl-[glu](2) and L-glutamic acid through the action of the enzyme folylpolyglutamate synthase. In addition, tetrahydrofolyl-[glu](N) can be converted into tetrahydrofolyl-[glu](2) and L-glutamic acid through its interaction with the enzyme Gamma-glutamyl hydrolase. In humans, tetrahydrofolyl-[glu](N) is involved in the metabolic disorder called the methylenetetrahydrofolate reductase deficiency (mthfrd) pathway. Sample structure image shows the case when n=3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220522D          

 50 52  0  0  0  0            999 V2000
   14.6622   -6.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911   -6.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6622   -7.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2319  -13.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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 47 50  1  0  0  0  0
  5 17  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 02231220522D          

 50 52  0  0  0  0            999 V2000
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   15.3766   -7.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6622   -7.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9477   -7.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3766   -6.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332   -7.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319  -13.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911  -11.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201  -13.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6622  -12.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2345   -8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056  -14.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9490  -10.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911   -7.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3766   -8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608  -14.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608  -16.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8043  -15.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319  -16.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3766  -13.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174  -15.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201  -11.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029  -16.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753  -15.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753  -15.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0898  -14.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463  -15.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463  -15.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319  -14.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187  -14.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056  -12.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201  -10.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174  -15.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056   -9.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187  -13.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332  -15.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056  -11.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9477  -13.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9477  -14.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6622  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056   -8.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056  -13.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2345   -9.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911   -8.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
 10 32  2  0  0  0  0
 11 42  2  0  0  0  0
 12 48  1  0  0  0  0
 13 46  2  0  0  0  0
 14 49  1  0  0  0  0
 15 48  2  0  0  0  0
 16 49  2  0  0  0  0
 17 50  1  0  0  0  0
 18 50  2  0  0  0  0
 19 27  1  0  0  0  0
 19 30  1  0  0  0  0
 20 28  1  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 22 31  1  0  0  0  0
 22 38  1  0  0  0  0
 23 35  1  0  0  0  0
 23 46  1  0  0  0  0
 24 32  1  0  0  0  0
 24 38  2  0  0  0  0
 25 37  1  0  0  0  0
 25 42  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 40  2  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 48  1  0  0  0  0
 36 42  1  0  0  0  0
 37 39  1  0  0  0  0
 37 49  1  0  0  0  0
 39 47  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 47 50  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)

> <INCHI_KEY>
RXWVHRYZTWZATH-UHFFFAOYSA-N

> <FORMULA>
C29H37N9O12

> <MOLECULAR_WEIGHT>
703.6572

> <EXACT_MASS>
703.256167693

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
67.80827748604628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-6.122362508375058

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.182475864703078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0650843212739742

> <JCHEM_PKA_STRONGEST_BASIC>
3.5846826310688993

> <JCHEM_POLAR_SURFACE_AREA>
340.0699999999998

> <JCHEM_REFRACTIVITY>
177.56219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      27.369 -11.314   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.037 -11.314   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      23.368 -13.624   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      24.702 -15.934   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      28.703 -13.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.369 -14.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.036 -13.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.703 -12.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.702 -14.394   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.366 -25.944   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      30.037 -20.554   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      32.704 -25.174   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      27.369 -23.634   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      34.038 -16.704   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      31.370 -27.484   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.371 -19.014   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      30.037 -14.394   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      28.703 -16.704   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      18.033 -27.484   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      18.033 -30.564   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      22.035 -28.254   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      15.366 -30.564   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      28.703 -25.944   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      14.032 -28.254   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      32.704 -20.554   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      12.699 -30.564   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      19.367 -28.254   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.367 -29.794   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.701 -27.484   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.700 -28.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.700 -29.794   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.366 -27.484   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.368 -27.484   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.037 -23.634   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.037 -25.174   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.370 -22.864   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.704 -19.014   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.032 -29.794   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.370 -18.244   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.368 -25.944   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.702 -28.254   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.370 -21.324   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.036 -25.944   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.702 -25.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.036 -27.484   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.369 -25.174   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.370 -16.704   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.370 -25.944   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.038 -18.244   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.037 -15.934   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    6    8   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    1    2    5                                                  
CONECT    9    3    4    7                                                  
CONECT   10   32                                                            
CONECT   11   42                                                            
CONECT   12   48                                                            
CONECT   13   46                                                            
CONECT   14   49                                                            
CONECT   15   48                                                            
CONECT   16   49                                                            
CONECT   17   50    5                                                       
CONECT   18   50                                                            
CONECT   19   27   30                                                       
CONECT   20   28   31                                                       
CONECT   21   29   33                                                       
CONECT   22   31   38                                                       
CONECT   23   35   46                                                       
CONECT   24   32   38                                                       
CONECT   25   37   42                                                       
CONECT   26   38                                                            
CONECT   27   19   28   29                                                  
CONECT   28   20   27                                                       
CONECT   29   21   27                                                       
CONECT   30   19   31   32                                                  
CONECT   31   20   22   30                                                  
CONECT   32   10   24   30                                                  
CONECT   33   21   40   41                                                  
CONECT   34   35   36                                                       
CONECT   35   23   34   48                                                  
CONECT   36   34   42                                                       
CONECT   37   25   39   49                                                  
CONECT   38   22   24   26                                                  
CONECT   39   37   47                                                       
CONECT   40   33   44                                                       
CONECT   41   33   45                                                       
CONECT   42   11   25   36                                                  
CONECT   43   44   45   46                                                  
CONECT   44   40   43                                                       
CONECT   45   41   43                                                       
CONECT   46   13   23   43                                                  
CONECT   47   39   50                                                       
CONECT   48   12   15   35                                                  
CONECT   49   14   16   37                                                  
CONECT   50   17   18   47                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
Tetrahydrofolyl-[glu](n+1)	HMDB
Tetrahydropteroyl-[gamma-glu]N	HMDB
Tetrahydropteroyl-[gamma-glu]n+1	HMDB
THF-L-Glutamic acid	HMDB
THF-Polyglutamate	HMDB

Chemical Formula

C₂₉H₃₇N₉O₁₂

Average Mass

703.6572 Da

Monoisotopic Mass

703.25617 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1

InChI Identifier

InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)

InChI Key

RXWVHRYZTWZATH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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-oligopeptide
Gamma-glutamyl alpha-amino acid
Glutamic acid or derivatives
Glutamine or derivatives
Tetracarboxylic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Aminobenzamide
Aminobenzoic acid or derivatives
Alpha-amino 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

a small molecule (CPD-9021 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-6.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	340.07 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	177.56 m³·mol⁻¹	ChemAxon
Polarizability	67.81 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

External Links

HMDB ID

HMDB0006826

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024106

KNApSAcK ID

Not Available

Chemspider ID

21231977

KEGG Compound ID

C03541

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479706

PDB ID

Not Available

ChEBI ID

27650

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tetrahydrofolyl-[Glu](n) (NP0087651)

MOL for NP0087651 (Tetrahydrofolyl-[Glu](n))

3D MOL for NP0087651 (Tetrahydrofolyl-[Glu](n))

3D SDF for NP0087651 (Tetrahydrofolyl-[Glu](n))

3D-SDF for NP0087651 (Tetrahydrofolyl-[Glu](n))

PDB for NP0087651 (Tetrahydrofolyl-[Glu](n))

3D PDB for NP0087651 (Tetrahydrofolyl-[Glu](n))

SMILES for NP0087651 (Tetrahydrofolyl-[Glu](n))

INCHI for NP0087651 (Tetrahydrofolyl-[Glu](n))

Structure for NP0087651 (Tetrahydrofolyl-[Glu](n))

3D Structure for NP0087651 (Tetrahydrofolyl-[Glu](n))