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Showing metabocard for d-Threo biopterin (HMDB0251210)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:32:27 UTC
Update Date2021-09-26 23:03:04 UTC
HMDB IDHMDB0251210
Secondary Accession NumbersNone
Metabolite Identification
Common Named-Threo biopterin
Descriptionbiopterin belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. biopterin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on biopterin. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-threo biopterin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically d-Threo biopterin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251210 (d-Threo biopterin)


  Mrv1533004241506122D          

 17 18  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251210 (d-Threo biopterin)

HMDB0251210
     RDKit          3D
d-Threo biopterin
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.9442    0.2374   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -0.5856    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -0.5900    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.0387    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    1.2669    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.0609    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    0.8795    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    1.0309    1.8836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3785    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.5070    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -0.0942   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    0.0868   -0.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.8968   -1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.0718   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.8086   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -0.4324    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.5547    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.1656   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    1.2809   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -0.1230   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -1.6629    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    0.2760    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.6302    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    1.9305    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.4053    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -0.6943   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    1.0628   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -1.3858   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17  6  1  0
 16  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
M  END
Download

3D SDF for HMDB0251210 (d-Threo biopterin)


  Mrv1533004241506122D          

 17 18  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251210

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)

> <INCHI_KEY>
LHQIJBMDNUYRAM-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.219

> <EXACT_MASS>
237.086189234

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.36662254515643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-3,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.7054239406666662

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.632745521182272

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.986441261537653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.137444630956838

> <JCHEM_POLAR_SURFACE_AREA>
133.72000000000003

> <JCHEM_REFRACTIVITY>
58.56649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-biopterin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251210 (d-Threo biopterin)

HMDB0251210
     RDKit          3D
d-Threo biopterin
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.9442    0.2374   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -0.5856    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -0.5900    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.0387    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    1.2669    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.0609    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    0.8795    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    1.0309    1.8836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3785    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.5070    0.7151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -0.0942   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    0.0868   -0.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.8968   -1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.0718   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.8086   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -0.4324    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.5547    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.1656   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    1.2809   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -0.1230   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -1.6629    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    0.2760    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.6302    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    1.9305    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.4053    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -0.6943   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    1.0628   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -1.3858   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17  6  1  0
 16  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
M  END
Download

PDB for HMDB0251210 (d-Threo biopterin)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16    6                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0251210 (d-Threo biopterin)

COMPND    HMDB0251210
HETATM    1  C1  UNL     1       2.944   0.237  -1.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.060  -0.586   0.223  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.419  -0.590   0.589  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.295  -0.039   1.386  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.782   1.267   1.618  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.847   0.061   1.150  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.123   0.880   2.020  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.194   1.031   1.884  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.846   0.379   0.881  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.163   0.507   0.715  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.880  -0.094  -0.238  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.290   0.087  -0.360  1.00  0.00           N  
HETATM   13  N4  UNL     1      -3.195  -0.897  -1.098  1.00  0.00           N  
HETATM   14  C8  UNL     1      -1.855  -1.072  -0.985  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.222  -1.809  -1.774  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.159  -0.432   0.011  1.00  0.00           C  
HETATM   17  N5  UNL     1       0.172  -0.555   0.189  1.00  0.00           N  
HETATM   18  H1  UNL     1       3.886   0.166  -1.604  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.700   1.281  -0.743  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.135  -0.123  -1.708  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.797  -1.663   0.054  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.655   0.276   1.031  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.563  -0.630   2.286  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.113   1.930   1.385  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.616   1.405   2.820  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.963  -0.694  -0.456  1.00  0.00           H  
HETATM   27  H10 UNL     1      -5.652   1.063  -0.351  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.688  -1.386  -1.850  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5    6   23
CONECT    5   24
CONECT    6    7    7   17
CONECT    7    8   25
CONECT    8    9    9
CONECT    9   10   16
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   26   27
CONECT   13   14   28
CONECT   14   15   15   16
CONECT   16   17   17
END
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SMILES for HMDB0251210 (d-Threo biopterin)

CC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N1
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INCHI for HMDB0251210 (d-Threo biopterin)

InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinoneChEBI
Chemical FormulaC9H11N5O3
Average Molecular Weight237.219
Monoisotopic Molecular Weight237.086189234
IUPAC Name2-amino-6-(1,2-dihydroxypropyl)-3,4-dihydropteridin-4-one
Traditional NameL-biopterin
CAS Registry NumberNot Available
SMILES
CC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N1
InChI Identifier
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)
InChI KeyLHQIJBMDNUYRAM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentBiopterins and derivatives
Alternative Parents
Substituents
  • Biopterin
  • Hydroxypyrimidine
  • Pyrazine
  • Pyrimidine
  • Heteroaromatic compound
  • 1,2-diol
  • Secondary alcohol
  • Azacycle
  • Organic nitrogen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.1ALOGPS
logP-1.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.99ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.57 m³·mol⁻¹ChemAxon
Polarizability22.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.56430932474
DeepCCS[M-H]-153.20630932474
DeepCCS[M-2H]-186.10730932474
DeepCCS[M+Na]+161.65830932474
AllCCS[M+H]+153.232859911
AllCCS[M+H-H2O]+149.432859911
AllCCS[M+NH4]+156.732859911
AllCCS[M+Na]+157.732859911
AllCCS[M-H]-152.232859911
AllCCS[M+Na-2H]-152.132859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
d-Threo biopterinCC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N13461.4Standard polar33892256
d-Threo biopterinCC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N12309.1Standard non polar33892256
d-Threo biopterinCC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N12733.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
d-Threo biopterin,3TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)[NH]C(=O)C2=N12299.7Semi standard non polar33892256
d-Threo biopterin,3TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)[NH]C(=O)C2=N12455.1Standard non polar33892256
d-Threo biopterin,3TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)[NH]C(=O)C2=N13497.2Standard polar33892256
d-Threo biopterin,3TMS,isomer #2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N12372.9Semi standard non polar33892256
d-Threo biopterin,3TMS,isomer #2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N12394.5Standard non polar33892256
d-Threo biopterin,3TMS,isomer #2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N13573.9Standard polar33892256
d-Threo biopterin,3TMS,isomer #3CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N12299.2Semi standard non polar33892256
d-Threo biopterin,3TMS,isomer #3CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N12584.0Standard non polar33892256
d-Threo biopterin,3TMS,isomer #3CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N13429.2Standard polar33892256
d-Threo biopterin,3TMS,isomer #4CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12338.7Semi standard non polar33892256
d-Threo biopterin,3TMS,isomer #4CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12498.2Standard non polar33892256
d-Threo biopterin,3TMS,isomer #4CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N13505.2Standard polar33892256
d-Threo biopterin,3TMS,isomer #5CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N12293.4Semi standard non polar33892256
d-Threo biopterin,3TMS,isomer #5CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N12575.5Standard non polar33892256
d-Threo biopterin,3TMS,isomer #5CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N13447.8Standard polar33892256
d-Threo biopterin,3TMS,isomer #6CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12349.6Semi standard non polar33892256
d-Threo biopterin,3TMS,isomer #6CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12496.3Standard non polar33892256
d-Threo biopterin,3TMS,isomer #6CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N13516.7Standard polar33892256
d-Threo biopterin,3TMS,isomer #7CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12428.9Semi standard non polar33892256
d-Threo biopterin,3TMS,isomer #7CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12637.1Standard non polar33892256
d-Threo biopterin,3TMS,isomer #7CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N13506.7Standard polar33892256
d-Threo biopterin,4TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N12347.5Semi standard non polar33892256
d-Threo biopterin,4TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N12555.7Standard non polar33892256
d-Threo biopterin,4TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N13165.9Standard polar33892256
d-Threo biopterin,4TMS,isomer #2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12386.8Semi standard non polar33892256
d-Threo biopterin,4TMS,isomer #2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12475.6Standard non polar33892256
d-Threo biopterin,4TMS,isomer #2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N13230.3Standard polar33892256
d-Threo biopterin,4TMS,isomer #3CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12393.0Semi standard non polar33892256
d-Threo biopterin,4TMS,isomer #3CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12633.7Standard non polar33892256
d-Threo biopterin,4TMS,isomer #3CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N13182.0Standard polar33892256
d-Threo biopterin,4TMS,isomer #4CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12413.9Semi standard non polar33892256
d-Threo biopterin,4TMS,isomer #4CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12623.2Standard non polar33892256
d-Threo biopterin,4TMS,isomer #4CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N13178.7Standard polar33892256
d-Threo biopterin,5TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12465.0Semi standard non polar33892256
d-Threo biopterin,5TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12629.5Standard non polar33892256
d-Threo biopterin,5TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12965.8Standard polar33892256
d-Threo biopterin,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N12816.3Semi standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13041.8Standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13628.2Standard polar33892256
d-Threo biopterin,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C2=N12940.7Semi standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13011.4Standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13657.5Standard polar33892256
d-Threo biopterin,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N12811.6Semi standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13134.7Standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13530.9Standard polar33892256
d-Threo biopterin,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N12909.8Semi standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13078.5Standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13578.2Standard polar33892256
d-Threo biopterin,3TBDMS,isomer #5CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N12826.8Semi standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #5CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13128.9Standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #5CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13536.3Standard polar33892256
d-Threo biopterin,3TBDMS,isomer #6CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N12934.1Semi standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #6CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13068.8Standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #6CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13576.9Standard polar33892256
d-Threo biopterin,3TBDMS,isomer #7CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N12977.2Semi standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #7CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13134.9Standard non polar33892256
d-Threo biopterin,3TBDMS,isomer #7CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13540.9Standard polar33892256
d-Threo biopterin,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N12991.6Semi standard non polar33892256
d-Threo biopterin,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13309.8Standard non polar33892256
d-Threo biopterin,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13425.1Standard polar33892256
d-Threo biopterin,4TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13100.4Semi standard non polar33892256
d-Threo biopterin,4TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13252.9Standard non polar33892256
d-Threo biopterin,4TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13467.2Standard polar33892256
d-Threo biopterin,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13097.3Semi standard non polar33892256
d-Threo biopterin,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13354.8Standard non polar33892256
d-Threo biopterin,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13424.0Standard polar33892256
d-Threo biopterin,4TBDMS,isomer #4CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13136.6Semi standard non polar33892256
d-Threo biopterin,4TBDMS,isomer #4CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13334.4Standard non polar33892256
d-Threo biopterin,4TBDMS,isomer #4CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13413.6Standard polar33892256
d-Threo biopterin,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13302.2Semi standard non polar33892256
d-Threo biopterin,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13500.0Standard non polar33892256
d-Threo biopterin,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13334.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-3900000000-9bdae83c86bbba40923c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - d-Threo biopterin 10V, Positive-QTOFsplash10-000i-0090000000-50efc32e534ecd957e712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - d-Threo biopterin 20V, Positive-QTOFsplash10-0079-0290000000-43e5ef8221a79fae7f622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - d-Threo biopterin 40V, Positive-QTOFsplash10-0fk9-2900000000-b6ff6549bd27ccf4a65b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - d-Threo biopterin 10V, Negative-QTOFsplash10-0006-0900000000-04539012b288ea8b093b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - d-Threo biopterin 20V, Negative-QTOFsplash10-006x-0900000000-b73429bb5326db95252b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - d-Threo biopterin 40V, Negative-QTOFsplash10-0006-5900000000-1ec51c38af9b4c20f0f52021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00018229
Chemspider ID2288
KEGG Compound IDC06313
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBiopterin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID15373
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1223491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]