NP-MRD: Showing NP-Card for Folate (NP0002687)

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Record Information

Version

2.0

Created at

2020-11-23 19:37:57 UTC

Updated at

2021-08-12 19:51:51 UTC

NP-MRD ID

NP0002687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Folate

Provided By

BMRB

Description

(2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units. Based on a literature review very few articles have been published on (2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 51 53  0  0  0  0  0  0  0  0999 V2000
  -10.4677   -1.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9331   -2.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985   -3.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -0.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5457    2.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5348   -3.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

NP0002687
     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
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   -7.6496   -1.0970   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2363    0.0424   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.4452   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


     RDKit          2D

 51 53  0  0  0  0  0  0  0  0999 V2000
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 13 39  1  0
 17 40  1  0
 18 41  1  6
 19 42  1  1
 19 43  1  0
 20 44  1  6
 20 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 32 51  1  0
M  END
> <DATABASE_ID>
NP0002687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CC[C@@H](NC(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1

> <INCHI_KEY>
OVBPIULPVIDEAO-GFCCVEGCSA-N

> <FORMULA>
C19H19N7O6

> <MOLECULAR_WEIGHT>
441.404

> <EXACT_MASS>
441.13968136

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.426893798325196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <JCHEM_LOGP>
-0.5034422015741755

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.173099148036262

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373809587710803

> <JCHEM_PKA_STRONGEST_BASIC>
2.0862695919527874

> <JCHEM_POLAR_SURFACE_AREA>
209.97999999999996

> <JCHEM_REFRACTIVITY>
122.02569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4-{[(4-hydroxy-2-imino-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002687
     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
  -10.4007    0.9900   -0.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1668    0.5925   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061   -0.6416   -0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6496   -1.0970   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3825   -2.3696    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595   -0.2837   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.7412   -0.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    0.0424   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.4452   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    0.6252   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    0.4865    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.6759    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.8014    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    0.2699    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.2121    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    1.1989    1.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -0.8983    0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -0.9874    0.9460 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4853   -1.1526   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.0039   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    1.3153   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    1.5166    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    2.4588   -1.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -2.1438    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -2.8897    2.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -2.4247    2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    1.4612    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.5629    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    1.3045   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    1.7584   -1.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    0.9691   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148    1.3697   -1.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6447    1.9338   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598   -2.5152    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -1.3605    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.6398   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    1.5464    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -1.5276   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.7672    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -1.6838    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -0.0875    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -2.0898   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -1.1919   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -0.2241   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    0.0204   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    3.3060   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -3.4077    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    2.2997    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    2.5344    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    1.9376   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191    2.3310   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  2  1  0
 31  6  1  0
 28 11  1  0
  1 33  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 32 51  1  0
M  END

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.671  -6.930   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0     -16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+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                                                  
CONECT   12    5   18   24                                                  
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                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    NP0002687
HETATM    1  N1  UNL     1     -10.401   0.990  -0.942  1.00  0.00           N  
HETATM    2  C1  UNL     1      -9.167   0.593  -0.811  1.00  0.00           C  
HETATM    3  N2  UNL     1      -8.906  -0.642  -0.345  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.650  -1.097  -0.192  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.383  -2.370   0.289  1.00  0.00           O  
HETATM    6  C3  UNL     1      -6.560  -0.284  -0.519  1.00  0.00           C  
HETATM    7  N3  UNL     1      -5.305  -0.741  -0.366  1.00  0.00           N  
HETATM    8  C4  UNL     1      -4.236   0.042  -0.682  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.845  -0.445  -0.521  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.022   0.625  -0.010  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.640   0.486   0.248  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.061  -0.676   0.044  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.419  -0.801   0.300  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.125   0.270   0.780  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.550   0.212   1.066  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.067   1.199   1.681  1.00  0.00           O  
HETATM   17  N5  UNL     1       4.316  -0.898   0.673  1.00  0.00           N  
HETATM   18  C11 UNL     1       5.748  -0.987   0.946  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.485  -1.153  -0.332  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.239   0.004  -1.245  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.675   1.315  -0.732  1.00  0.00           C  
HETATM   22  O3  UNL     1       7.254   1.517   0.360  1.00  0.00           O  
HETATM   23  O4  UNL     1       6.437   2.459  -1.506  1.00  0.00           O  
HETATM   24  C15 UNL     1       6.035  -2.144   1.842  1.00  0.00           C  
HETATM   25  O5  UNL     1       5.122  -2.890   2.261  1.00  0.00           O  
HETATM   26  O6  UNL     1       7.329  -2.425   2.237  1.00  0.00           O  
HETATM   27  C16 UNL     1       1.418   1.461   0.991  1.00  0.00           C  
HETATM   28  C17 UNL     1       0.066   1.563   0.729  1.00  0.00           C  
HETATM   29  C18 UNL     1      -4.515   1.305  -1.158  1.00  0.00           C  
HETATM   30  N6  UNL     1      -5.794   1.758  -1.310  1.00  0.00           N  
HETATM   31  C19 UNL     1      -6.833   0.969  -0.992  1.00  0.00           C  
HETATM   32  N7  UNL     1      -8.115   1.370  -1.124  1.00  0.00           N  
HETATM   33  H1  UNL     1     -10.645   1.934  -1.298  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.760  -2.515   1.060  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.775  -1.361   0.064  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.471  -0.640  -1.568  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.485   1.546   0.178  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.479  -1.528  -0.333  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.905  -1.767   0.114  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.859  -1.684   0.169  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.083  -0.088   1.470  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.187  -2.090  -0.876  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.588  -1.192  -0.155  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.730  -0.224  -2.225  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.134   0.020  -1.443  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.976   3.306  -1.412  1.00  0.00           H  
HETATM   47  H15 UNL     1       7.602  -3.408   2.315  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.984   2.300   1.369  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.411   2.534   0.923  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.679   1.938  -1.415  1.00  0.00           H  
HETATM   51  H19 UNL     1      -8.319   2.331  -1.487  1.00  0.00           H  
CONECT    1    2    2   33
CONECT    2    3   32
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   34
CONECT    6    7    7   31
CONECT    7    8
CONECT    8    9   29   29
CONECT    9   10   35   36
CONECT   10   11   37
CONECT   11   12   12   28
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   27
CONECT   15   16   16   17
CONECT   17   18   40
CONECT   18   19   24   41
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22   22   23
CONECT   23   46
CONECT   24   25   25   26
CONECT   26   47
CONECT   27   28   28   48
CONECT   28   49
CONECT   29   30   50
CONECT   30   31   31
CONECT   31   32
CONECT   32   51
END

NP0002687
     RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
  -10.4007    0.9900   -0.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1668    0.5925   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061   -0.6416   -0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6496   -1.0970   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3825   -2.3696    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4186   -0.8014    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5496    0.2121    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    1.1989    1.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -0.8983    0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -0.9874    0.9460 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4853   -1.1526   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.0039   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    1.3153   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    1.5166    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    2.4588   -1.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -2.1438    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -2.8897    2.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -2.4247    2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    1.4612    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.5629    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    1.3045   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    1.7584   -1.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8329    0.9691   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148    1.3697   -1.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6447    1.9338   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4710   -0.6398   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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M  END

View in JSmol

Synonyms

Value	Source
(2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate	Generator

Chemical Formula

C₁₉H₁₉N₇O₆

Average Mass

441.4040 Da

Monoisotopic Mass

441.13968 Da

IUPAC Name

(2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Traditional Name

(2R)-2-[(4-{[(4-hydroxy-2-imino-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC[C@@H](NC(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1

InChI Key

OVBPIULPVIDEAO-GFCCVEGCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Folic acids

Alternative Parents

Substituents

Folic 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
Aralkylamine
Pyrimidone
Secondary aliphatic/aromatic amine
Pyrimidine
Pyrazine
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Vinylogous amide
Heteroaromatic compound
Carboxamide group
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.5	ChemAxon
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	2.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	209.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.03 m³·mol⁻¹	ChemAxon
Polarizability	43.43 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135405876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Folate (NP0002687)

MOL for NP0002687 (Folate)

3D MOL for NP0002687 (Folate)

3D SDF for NP0002687 (Folate)

3D-SDF for NP0002687 (Folate)

PDB for NP0002687 (Folate)

3D PDB for NP0002687 (Folate)

SMILES for NP0002687 (Folate)

INCHI for NP0002687 (Folate)

Structure for NP0002687 (Folate)

3D Structure for NP0002687 (Folate)