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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:32:27 UTC

Update Date

2021-09-26 23:03:04 UTC

HMDB ID

HMDB0251210

Secondary Accession Numbers

None

Metabolite Identification

Common Name

d-Threo biopterin

Description

biopterin 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

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

  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

$$$$

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone	ChEBI

Chemical Formula

C₉H₁₁N₅O₃

Average Molecular Weight

237.219

Monoisotopic Molecular Weight

237.086189234

IUPAC Name

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

Traditional Name

L-biopterin

CAS Registry Number

Not 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 Key

LHQIJBMDNUYRAM-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins 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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

biopterins (CHEBI:15373 )
a biopterin (CPD-10819 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.99	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.57 m³·mol⁻¹	ChemAxon
Polarizability	22.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	155.564	30932474
DeepCCS	[M-H]-	153.206	30932474
DeepCCS	[M-2H]-	186.107	30932474
DeepCCS	[M+Na]+	161.658	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.7	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
d-Threo biopterin	CC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N1	3461.4	Standard polar	33892256
d-Threo biopterin	CC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N1	2309.1	Standard non polar	33892256
d-Threo biopterin	CC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N1	2733.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
d-Threo biopterin,3TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)[NH]C(=O)C2=N1	2299.7	Semi standard non polar	33892256
d-Threo biopterin,3TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)[NH]C(=O)C2=N1	2455.1	Standard non polar	33892256
d-Threo biopterin,3TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)[NH]C(=O)C2=N1	3497.2	Standard polar	33892256
d-Threo biopterin,3TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N1	2372.9	Semi standard non polar	33892256
d-Threo biopterin,3TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N1	2394.5	Standard non polar	33892256
d-Threo biopterin,3TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N1	3573.9	Standard polar	33892256
d-Threo biopterin,3TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N1	2299.2	Semi standard non polar	33892256
d-Threo biopterin,3TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N1	2584.0	Standard non polar	33892256
d-Threo biopterin,3TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N1	3429.2	Standard polar	33892256
d-Threo biopterin,3TMS,isomer #4	CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	2338.7	Semi standard non polar	33892256
d-Threo biopterin,3TMS,isomer #4	CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	2498.2	Standard non polar	33892256
d-Threo biopterin,3TMS,isomer #4	CC(O[Si](C)(C)C)C(O)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	3505.2	Standard polar	33892256
d-Threo biopterin,3TMS,isomer #5	CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N1	2293.4	Semi standard non polar	33892256
d-Threo biopterin,3TMS,isomer #5	CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N1	2575.5	Standard non polar	33892256
d-Threo biopterin,3TMS,isomer #5	CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N1	3447.8	Standard polar	33892256
d-Threo biopterin,3TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	2349.6	Semi standard non polar	33892256
d-Threo biopterin,3TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	2496.3	Standard non polar	33892256
d-Threo biopterin,3TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1=CN=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	3516.7	Standard polar	33892256
d-Threo biopterin,3TMS,isomer #7	CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	2428.9	Semi standard non polar	33892256
d-Threo biopterin,3TMS,isomer #7	CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	2637.1	Standard non polar	33892256
d-Threo biopterin,3TMS,isomer #7	CC(O)C(O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N1	3506.7	Standard polar	33892256
d-Threo biopterin,4TMS,isomer #1	CC(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=N1	2347.5	Semi standard non polar	33892256
d-Threo biopterin,4TMS,isomer #1	CC(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=N1	2555.7	Standard non polar	33892256
d-Threo biopterin,4TMS,isomer #1	CC(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=N1	3165.9	Standard polar	33892256
d-Threo biopterin,4TMS,isomer #2	CC(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=N1	2386.8	Semi standard non polar	33892256
d-Threo biopterin,4TMS,isomer #2	CC(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=N1	2475.6	Standard non polar	33892256
d-Threo biopterin,4TMS,isomer #2	CC(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=N1	3230.3	Standard polar	33892256
d-Threo biopterin,4TMS,isomer #3	CC(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=N1	2393.0	Semi standard non polar	33892256
d-Threo biopterin,4TMS,isomer #3	CC(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=N1	2633.7	Standard non polar	33892256
d-Threo biopterin,4TMS,isomer #3	CC(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=N1	3182.0	Standard polar	33892256
d-Threo biopterin,4TMS,isomer #4	CC(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=N1	2413.9	Semi standard non polar	33892256
d-Threo biopterin,4TMS,isomer #4	CC(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=N1	2623.2	Standard non polar	33892256
d-Threo biopterin,4TMS,isomer #4	CC(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=N1	3178.7	Standard polar	33892256
d-Threo biopterin,5TMS,isomer #1	CC(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=N1	2465.0	Semi standard non polar	33892256
d-Threo biopterin,5TMS,isomer #1	CC(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=N1	2629.5	Standard non polar	33892256
d-Threo biopterin,5TMS,isomer #1	CC(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=N1	2965.8	Standard polar	33892256
d-Threo biopterin,3TBDMS,isomer #1	CC(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=N1	2816.3	Semi standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #1	CC(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=N1	3041.8	Standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #1	CC(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=N1	3628.2	Standard polar	33892256
d-Threo biopterin,3TBDMS,isomer #2	CC(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=N1	2940.7	Semi standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #2	CC(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=N1	3011.4	Standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #2	CC(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=N1	3657.5	Standard polar	33892256
d-Threo biopterin,3TBDMS,isomer #3	CC(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=N1	2811.6	Semi standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #3	CC(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=N1	3134.7	Standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #3	CC(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=N1	3530.9	Standard polar	33892256
d-Threo biopterin,3TBDMS,isomer #4	CC(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=N1	2909.8	Semi standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #4	CC(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=N1	3078.5	Standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #4	CC(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=N1	3578.2	Standard polar	33892256
d-Threo biopterin,3TBDMS,isomer #5	CC(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=N1	2826.8	Semi standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #5	CC(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=N1	3128.9	Standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #5	CC(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=N1	3536.3	Standard polar	33892256
d-Threo biopterin,3TBDMS,isomer #6	CC(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=N1	2934.1	Semi standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #6	CC(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=N1	3068.8	Standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #6	CC(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=N1	3576.9	Standard polar	33892256
d-Threo biopterin,3TBDMS,isomer #7	CC(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=N1	2977.2	Semi standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #7	CC(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=N1	3134.9	Standard non polar	33892256
d-Threo biopterin,3TBDMS,isomer #7	CC(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=N1	3540.9	Standard polar	33892256
d-Threo biopterin,4TBDMS,isomer #1	CC(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=N1	2991.6	Semi standard non polar	33892256
d-Threo biopterin,4TBDMS,isomer #1	CC(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=N1	3309.8	Standard non polar	33892256
d-Threo biopterin,4TBDMS,isomer #1	CC(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=N1	3425.1	Standard polar	33892256
d-Threo biopterin,4TBDMS,isomer #2	CC(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=N1	3100.4	Semi standard non polar	33892256
d-Threo biopterin,4TBDMS,isomer #2	CC(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=N1	3252.9	Standard non polar	33892256
d-Threo biopterin,4TBDMS,isomer #2	CC(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=N1	3467.2	Standard polar	33892256
d-Threo biopterin,4TBDMS,isomer #3	CC(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=N1	3097.3	Semi standard non polar	33892256
d-Threo biopterin,4TBDMS,isomer #3	CC(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=N1	3354.8	Standard non polar	33892256
d-Threo biopterin,4TBDMS,isomer #3	CC(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=N1	3424.0	Standard polar	33892256
d-Threo biopterin,4TBDMS,isomer #4	CC(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=N1	3136.6	Semi standard non polar	33892256
d-Threo biopterin,4TBDMS,isomer #4	CC(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=N1	3334.4	Standard non polar	33892256
d-Threo biopterin,4TBDMS,isomer #4	CC(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=N1	3413.6	Standard polar	33892256
d-Threo biopterin,5TBDMS,isomer #1	CC(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=N1	3302.2	Semi standard non polar	33892256
d-Threo biopterin,5TBDMS,isomer #1	CC(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=N1	3500.0	Standard non polar	33892256
d-Threo biopterin,5TBDMS,isomer #1	CC(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=N1	3334.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3900000000-9bdae83c86bbba40923c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - d-Threo biopterin GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	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 - d-Threo biopterin 10V, Positive-QTOF	splash10-000i-0090000000-50efc32e534ecd957e71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - d-Threo biopterin 20V, Positive-QTOF	splash10-0079-0290000000-43e5ef8221a79fae7f62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - d-Threo biopterin 40V, Positive-QTOF	splash10-0fk9-2900000000-b6ff6549bd27ccf4a65b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - d-Threo biopterin 10V, Negative-QTOF	splash10-0006-0900000000-04539012b288ea8b093b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - d-Threo biopterin 20V, Negative-QTOF	splash10-006x-0900000000-b73429bb5326db95252b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - d-Threo biopterin 40V, Negative-QTOF	splash10-0006-5900000000-1ec51c38af9b4c20f0f5	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018229

Chemspider ID

2288

KEGG Compound ID

C06313

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Biopterin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15373

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1223491

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 d-Threo biopterin (HMDB0251210)

MOL for HMDB0251210 (d-Threo biopterin)

3D MOL for HMDB0251210 (d-Threo biopterin)

3D SDF for HMDB0251210 (d-Threo biopterin)

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

PDB for HMDB0251210 (d-Threo biopterin)

3D PDB for HMDB0251210 (d-Threo biopterin)

SMILES for HMDB0251210 (d-Threo biopterin)

INCHI for HMDB0251210 (d-Threo biopterin)

Structure for HMDB0251210 (d-Threo biopterin)

3D Structure for HMDB0251210 (d-Threo biopterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra