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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:32:28 UTC

Update Date

2021-09-26 23:12:55 UTC

HMDB ID

HMDB0256914

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pteroic acid

Description

Pteroic acid, also known as pteroate, belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Based on a literature review very few articles have been published on Pteroic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pteroic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pteroic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256914
     RDKit          3D
Pteroic acid
 35 37  0  0  0  0  0  0  0  0999 V2000
   -7.4074   -0.2066    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -0.1319    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054    1.0334   -0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    1.1783   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    2.3756   -1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    0.1147   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.1543   -0.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.8835   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.7259   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.2528    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -0.0070    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.2126   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    0.0297   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.4749    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.7196    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1076    1.1232    1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122    0.4963   -0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    0.6723    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.4356    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -2.0808   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -2.1633    0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -1.1076    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -1.1507    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588   -1.1516    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946    0.6412    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    3.0597   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -1.6702   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.0816   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.0851    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.5670   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1280   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.2285   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    1.0229    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.6030    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.9203    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  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
 14 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 22  6  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

PT1
  Mrv0541 02231217302D          

 23 25  0  0  0  0            999 V2000
   -2.8030   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256914

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

> <INCHI_KEY>
JOAQINSXLLMRCV-UHFFFAOYSA-N

> <FORMULA>
C14H12N6O3

> <MOLECULAR_WEIGHT>
312.2835

> <EXACT_MASS>
312.09708828

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.936682004771598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.7776308836666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773807801362606

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726166594859857

> <JCHEM_PKA_STRONGEST_BASIC>
2.6700655183374717

> <JCHEM_POLAR_SURFACE_AREA>
147.14000000000001

> <JCHEM_REFRACTIVITY>
84.16869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pteroic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256914
     RDKit          3D
Pteroic acid
 35 37  0  0  0  0  0  0  0  0999 V2000
   -7.4074   -0.2066    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -0.1319    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054    1.0334   -0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    1.1783   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    2.3756   -1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    0.1147   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.1543   -0.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.8835   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.7259   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.2528    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -0.0070    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.2126   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    0.0297   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.4749    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.7196    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1076    1.1232    1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122    0.4963   -0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    0.6723    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.4356    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -2.0808   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -2.1633    0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -1.1076    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -1.1507    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588   -1.1516    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946    0.6412    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    3.0597   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -1.6702   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.0816   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.0851    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.5670   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1280   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.2285   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    1.0229    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.6030    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.9203    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  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
 14 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 22  6  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PT1                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.232  -0.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.899   0.593   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.899   2.133   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.565  -0.177   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.566   2.133   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.232   2.903   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.231   0.593   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -7.900   2.903   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.231   2.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.771  -2.487   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.105  -1.717   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.232  -1.717   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -6.566   0.593   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -2.565   2.903   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.102  -0.177   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.436   0.593   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.770  -0.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.103   0.593   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.770  -1.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.437  -0.177   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.103  -2.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.437  -1.717   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.771  -4.027   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2    6   14                                                  
CONECT    4    2    7                                                       
CONECT    5    6    8   13                                                  
CONECT    6    3    5                                                       
CONECT    7    4    9   15                                                  
CONECT    8    5                                                            
CONECT    9    7   14                                                       
CONECT   10   11   22   23                                                  
CONECT   11   10                                                            
CONECT   12    1                                                            
CONECT   13    1    5                                                       
CONECT   14    3    9                                                       
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   22                                                       
CONECT   22   10   20   21                                                  
CONECT   23   10                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0256914
HETATM    1  N1  UNL     1      -7.407  -0.207   0.350  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.021  -0.132   0.087  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.505   1.033  -0.369  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.207   1.178  -0.639  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.727   2.376  -1.098  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.365   0.115  -0.450  1.00  0.00           C  
HETATM    7  N3  UNL     1      -2.048   0.154  -0.690  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.214  -0.884  -0.508  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.233  -0.726  -0.807  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.897  -0.253   0.411  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.301  -0.007   0.434  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.055  -0.213  -0.694  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.409   0.030  -0.653  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.061   0.475   0.476  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.497   0.720   0.478  1.00  0.00           C  
HETATM   16  O2  UNL     1       7.108   1.123   1.491  1.00  0.00           O  
HETATM   17  O3  UNL     1       7.212   0.496  -0.687  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.278   0.672   1.594  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.927   0.436   1.571  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.738  -2.081  -0.040  1.00  0.00           C  
HETATM   21  N5  UNL     1      -3.055  -2.163   0.213  1.00  0.00           N  
HETATM   22  C14 UNL     1      -3.866  -1.108   0.022  1.00  0.00           C  
HETATM   23  N6  UNL     1      -5.191  -1.151   0.264  1.00  0.00           N  
HETATM   24  H1  UNL     1      -7.859  -1.152   0.403  1.00  0.00           H  
HETATM   25  H2  UNL     1      -7.995   0.641   0.493  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.246   3.060  -0.532  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.688  -1.670  -1.163  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.320   0.082  -1.563  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.356  -0.085   1.289  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.588  -0.567  -1.623  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.034  -0.128  -1.546  1.00  0.00           H  
HETATM   32  H9  UNL     1       7.449   1.228  -1.342  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.756   1.023   2.505  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.348   0.603   2.469  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.072  -2.920   0.109  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3   23
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   26
CONECT    6    7   22
CONECT    7    8    8
CONECT    8    9   20
CONECT    9   10   27   28
CONECT   10   11   29
CONECT   11   12   12   19
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   17   32
CONECT   18   19   19   33
CONECT   19   34
CONECT   20   21   21   35
CONECT   21   22
CONECT   22   23   23
END

HMDB0256914
     RDKit          3D
Pteroic acid
 35 37  0  0  0  0  0  0  0  0999 V2000
   -7.4074   -0.2066    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -0.1319    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054    1.0334   -0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    1.1783   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    2.3756   -1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    0.1147   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.1543   -0.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.8835   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.7259   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.2528    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -0.0070    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.2126   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    0.0297   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.4749    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.7196    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1076    1.1232    1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122    0.4963   -0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    0.6723    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.4356    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -2.0808   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -2.1633    0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -1.1076    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -1.1507    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588   -1.1516    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946    0.6412    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    3.0597   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -1.6702   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.0816   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.0851    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.5670   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.1280   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.2285   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    1.0229    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.6030    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.9203    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  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
 14 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 22  6  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid	ChEBI
p-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid	ChEBI
4-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoate	Generator
p-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoate	Generator
Pteroate	Generator
Pteroic acid	ChEBI
4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate	Generator

Chemical Formula

C₁₄H₁₂N₆O₃

Average Molecular Weight

312.2835

Monoisotopic Molecular Weight

312.09708828

IUPAC Name

4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid

Traditional Name

pteroic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1

InChI Identifier

InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

InChI Key

JOAQINSXLLMRCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Aminopyrimidine
Pyrimidone
Aralkylamine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyrazine
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Amino acid
Amino acid or derivatives
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pteroic acid (CHEBI:27623 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.96	ALOGPS
logP	0.78	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.73	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.17 m³·mol⁻¹	ChemAxon
Polarizability	30.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.693	30932474
DeepCCS	[M-H]-	173.335	30932474
DeepCCS	[M-2H]-	207.414	30932474
DeepCCS	[M+Na]+	183.028	30932474
AllCCS	[M+H]+	171.7	32859911
AllCCS	[M+H-H2O]+	168.4	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	171.8	32859911
AllCCS	[M+HCOO]-	171.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pteroic acid	NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1	3828.7	Standard polar	33892256
Pteroic acid	NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1	3233.5	Standard non polar	33892256
Pteroic acid	NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1	3506.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pteroic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	3458.9	Semi standard non polar	33892256
Pteroic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	3334.8	Standard non polar	33892256
Pteroic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4644.9	Standard polar	33892256
Pteroic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(O[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	3281.5	Semi standard non polar	33892256
Pteroic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(O[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	3239.9	Standard non polar	33892256
Pteroic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(O[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	4402.7	Standard polar	33892256
Pteroic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C3=N2)C=C1	3485.2	Semi standard non polar	33892256
Pteroic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C3=N2)C=C1	3510.5	Standard non polar	33892256
Pteroic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C3=N2)C=C1	4443.2	Standard polar	33892256
Pteroic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(O)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3428.3	Semi standard non polar	33892256
Pteroic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(O)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3338.3	Standard non polar	33892256
Pteroic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(O)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4340.7	Standard polar	33892256
Pteroic acid,3TMS,isomer #5	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)O)C=C3)N=C12	3436.2	Semi standard non polar	33892256
Pteroic acid,3TMS,isomer #5	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)O)C=C3)N=C12	3561.0	Standard non polar	33892256
Pteroic acid,3TMS,isomer #5	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)O)C=C3)N=C12	4608.3	Standard polar	33892256
Pteroic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	3456.6	Semi standard non polar	33892256
Pteroic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	3414.0	Standard non polar	33892256
Pteroic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4591.4	Standard polar	33892256
Pteroic acid,3TMS,isomer #7	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C2=N1)C1=CC=C(C(=O)O)C=C1	3498.5	Semi standard non polar	33892256
Pteroic acid,3TMS,isomer #7	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C2=N1)C1=CC=C(C(=O)O)C=C1	3588.7	Standard non polar	33892256
Pteroic acid,3TMS,isomer #7	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C2=N1)C1=CC=C(C(=O)O)C=C1	4419.4	Standard polar	33892256
Pteroic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C3=N2)C=C1	3384.5	Semi standard non polar	33892256
Pteroic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C3=N2)C=C1	3385.3	Standard non polar	33892256
Pteroic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C3=N2)C=C1	4284.8	Standard polar	33892256
Pteroic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3334.8	Semi standard non polar	33892256
Pteroic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	3204.9	Standard non polar	33892256
Pteroic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4225.0	Standard polar	33892256
Pteroic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C3=N2)[Si](C)(C)C)C=C1	3377.0	Semi standard non polar	33892256
Pteroic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C3=N2)[Si](C)(C)C)C=C1	3417.7	Standard non polar	33892256
Pteroic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C3=N2)[Si](C)(C)C)C=C1	4049.4	Standard polar	33892256
Pteroic acid,4TMS,isomer #4	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)N=C12	3352.5	Semi standard non polar	33892256
Pteroic acid,4TMS,isomer #4	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)N=C12	3499.3	Standard non polar	33892256
Pteroic acid,4TMS,isomer #4	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C)N=C12	4184.5	Standard polar	33892256
Pteroic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	3297.6	Semi standard non polar	33892256
Pteroic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	3295.2	Standard non polar	33892256
Pteroic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	3915.0	Standard polar	33892256
Pteroic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4034.4	Semi standard non polar	33892256
Pteroic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	3891.0	Standard non polar	33892256
Pteroic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	4653.9	Standard polar	33892256
Pteroic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	3901.0	Semi standard non polar	33892256
Pteroic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	3710.9	Standard non polar	33892256
Pteroic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4480.5	Standard polar	33892256
Pteroic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C3=N2)C=C1	4096.3	Semi standard non polar	33892256
Pteroic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C3=N2)C=C1	4048.1	Standard non polar	33892256
Pteroic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C3=N2)C=C1	4442.5	Standard polar	33892256
Pteroic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(O)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4053.5	Semi standard non polar	33892256
Pteroic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(O)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	3854.8	Standard non polar	33892256
Pteroic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(O)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4404.2	Standard polar	33892256
Pteroic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)O)C=C3)N=C12	4054.3	Semi standard non polar	33892256
Pteroic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)O)C=C3)N=C12	4126.2	Standard non polar	33892256
Pteroic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)O)C=C3)N=C12	4540.9	Standard polar	33892256
Pteroic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	3996.5	Semi standard non polar	33892256
Pteroic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	3936.7	Standard non polar	33892256
Pteroic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4563.4	Standard polar	33892256
Pteroic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C2=N1)C1=CC=C(C(=O)O)C=C1	4098.5	Semi standard non polar	33892256
Pteroic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C2=N1)C1=CC=C(C(=O)O)C=C1	4084.3	Standard non polar	33892256
Pteroic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C2=N1)C1=CC=C(C(=O)O)C=C1	4385.0	Standard polar	33892256
Pteroic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)C=C1	4109.7	Semi standard non polar	33892256
Pteroic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)C=C1	4106.8	Standard non polar	33892256
Pteroic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)C=C1	4384.5	Standard polar	33892256
Pteroic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4041.5	Semi standard non polar	33892256
Pteroic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	3876.6	Standard non polar	33892256
Pteroic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	4370.4	Standard polar	33892256
Pteroic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4112.8	Semi standard non polar	33892256
Pteroic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4054.9	Standard non polar	33892256
Pteroic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4210.4	Standard polar	33892256
Pteroic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4097.8	Semi standard non polar	33892256
Pteroic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4141.8	Standard non polar	33892256
Pteroic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4272.6	Standard polar	33892256
Pteroic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4161.8	Semi standard non polar	33892256
Pteroic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4042.6	Standard non polar	33892256
Pteroic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	4154.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ko-0290000000-edc6adfe9c6132d2f29d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroic acid 10V, Positive-QTOF	splash10-03fs-0495000000-f5cb0a3c9b6ef7771136	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroic acid 20V, Positive-QTOF	splash10-004i-0970000000-49b7a4a1a096776547ac	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroic acid 40V, Positive-QTOF	splash10-0059-0930000000-536379c8ce905fdd584f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroic acid 10V, Negative-QTOF	splash10-03di-0169000000-9969277fd033bbe81f5a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroic acid 20V, Negative-QTOF	splash10-02tc-1292000000-4576ac432d54f7b5d900	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroic acid 40V, Negative-QTOF	splash10-0006-9340000000-dc0f3fdba44ab4dbf164	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04196

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

85769

KEGG Compound ID

C07582

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27623

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1360891

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pteroic acid (HMDB0256914)

MOL for HMDB0256914 (Pteroic acid)

3D MOL for HMDB0256914 (Pteroic acid)

3D SDF for HMDB0256914 (Pteroic acid)

3D-SDF for HMDB0256914 (Pteroic acid)

PDB for HMDB0256914 (Pteroic acid)

3D PDB for HMDB0256914 (Pteroic acid)

SMILES for HMDB0256914 (Pteroic acid)

INCHI for HMDB0256914 (Pteroic acid)

Structure for HMDB0256914 (Pteroic acid)

3D Structure for HMDB0256914 (Pteroic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra