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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0000633

Secondary Accession Numbers

HMDB00633

Metabolite Identification

Common Name

D-Biopterin

Description

D-Biopterin, also known as (S,R)-biopterin or dictyopterin, 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. D-Biopterin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make D-biopterin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on D-Biopterin.

Structure

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


  Mrv1652305231923402D          

 17 18  0  0  0  0            999 V2000
 9997.370910000.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2228 9999.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.9364 9998.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.6519 9999.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9364 9997.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.222810000.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9441 9997.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7953 9999.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7953 9997.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5097 9997.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5097 9998.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0845 9998.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3702 9999.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6557 9998.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6557 9997.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3701 9997.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0845 9997.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
 10 11  2  0  0  0  0
 11  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  2  1  0  0  0  0
 12 13  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 13  2  0  0  0  0
 15  7  1  0  0  0  0
  8 12  2  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000633

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O)[C@@H](O)C1=CNC2=NC(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)/t3-,6-/m1/s1

> <INCHI_KEY>
LHQIJBMDNUYRAM-AWFVSMACSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.35601160288509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4,8-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.202784988

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.202343462619009

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.182676489158556

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4063089544608536

> <JCHEM_POLAR_SURFACE_AREA>
132.66

> <JCHEM_REFRACTIVITY>
57.81110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-8H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  O   UNK     0    8661.7598666.716   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8667.0828665.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.4158664.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.7508665.173   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8668.4158662.861   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8667.0828666.713   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0    8659.0968662.081   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0    8664.4188665.164   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0    8664.4188662.085   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8665.7528662.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.7528664.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.0918664.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.7588665.164   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8660.4248664.394   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8660.4248662.855   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0    8661.7588662.085   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0    8663.0918662.855   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    3    6   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7   15                                                            
CONECT    8   11   12                                                       
CONECT    9   10   17                                                       
CONECT   10   11    9                                                       
CONECT   11   10    8    2                                                  
CONECT   12   13   17    8                                                  
CONECT   13   12   14    1                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16    7                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16    9                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0000633
HETATM    1  C1  UNL     1      -2.812   1.346  -0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.183  -0.088  -0.444  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.183  -0.236  -1.808  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.238  -1.035   0.261  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.612  -2.348  -0.024  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.828  -0.753  -0.025  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.264  -1.185  -1.203  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.038  -0.947  -1.509  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.821  -0.269  -0.653  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.114  -0.011  -0.916  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.855   0.665  -0.037  1.00  0.00           C  
HETATM   12  N3  UNL     1       5.224   0.901  -0.390  1.00  0.00           N  
HETATM   13  N4  UNL     1       3.336   1.108   1.134  1.00  0.00           N  
HETATM   14  C8  UNL     1       2.047   0.883   1.460  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.559   1.295   2.554  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.237   0.191   0.591  1.00  0.00           C  
HETATM   17  N5  UNL     1      -0.055  -0.074   0.841  1.00  0.00           N  
HETATM   18  H1  UNL     1      -1.952   1.345   0.609  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.490   1.875  -0.995  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.641   1.885   0.402  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.214  -0.244  -0.067  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.438   0.598  -2.235  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.429  -0.904   1.366  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.930  -2.995   0.249  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.872  -1.737  -1.918  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.475  -1.270  -2.400  1.00  0.00           H  
HETATM   27  H10 UNL     1       6.002   0.352   0.003  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.432   1.654  -1.068  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   26
CONECT    9   10   10   16
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   27   28
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S,R)-Biopterin	ChEBI
Biopterin	ChEBI
2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone	HMDB
Dictyopterin	HMDB
Orinapterin	HMDB

Chemical Formula

C₉H₁₁N₅O₃

Average Molecular Weight

237.2153

Monoisotopic Molecular Weight

237.086189243

IUPAC Name

2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4,8-dihydropteridin-4-one

Traditional Name

2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-8H-pteridin-4-one

CAS Registry Number

13039-62-8

SMILES

C[C@@H](O)[C@@H](O)C1=CNC2=NC(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)/t3-,6-/m1/s1

InChI Key

LHQIJBMDNUYRAM-AWFVSMACSA-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
Aminopyrimidine
Pyrimidone
Pyrazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
1,2-diol
Secondary alcohol
Azacycle
Organic oxygen compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

biopterin (CHEBI:41183 )

Ontology

Not Available

Endogenous (HMDB: HMDB0000633)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	4.06 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.81 m³·mol⁻¹	ChemAxon
Polarizability	22.36 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]+	158.098	30932474
DeepCCS	[M-H]-	155.723	30932474
DeepCCS	[M-2H]-	188.61	30932474
DeepCCS	[M+Na]+	164.174	30932474
AllCCS	[M+H]+	152.8	32859911
AllCCS	[M+H-H2O]+	149.0	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Biopterin	C[C@@H](O)[C@@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1	3281.6	Standard polar	33892256
D-Biopterin	C[C@@H](O)[C@@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1	2342.7	Standard non polar	33892256
D-Biopterin	C[C@@H](O)[C@@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1	2745.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Biopterin,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2396.5	Semi standard non polar	33892256
D-Biopterin,1TMS,isomer #2	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2410.7	Semi standard non polar	33892256
D-Biopterin,1TMS,isomer #3	C[C@@H](O)[C@@H](O)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2434.7	Semi standard non polar	33892256
D-Biopterin,1TMS,isomer #4	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2439.1	Semi standard non polar	33892256
D-Biopterin,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2362.4	Semi standard non polar	33892256
D-Biopterin,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2320.0	Semi standard non polar	33892256
D-Biopterin,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2394.3	Semi standard non polar	33892256
D-Biopterin,2TMS,isomer #4	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2300.4	Semi standard non polar	33892256
D-Biopterin,2TMS,isomer #5	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2387.9	Semi standard non polar	33892256
D-Biopterin,2TMS,isomer #6	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2454.8	Semi standard non polar	33892256
D-Biopterin,2TMS,isomer #7	C[C@@H](O)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2345.1	Semi standard non polar	33892256
D-Biopterin,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2341.6	Semi standard non polar	33892256
D-Biopterin,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2525.3	Standard non polar	33892256
D-Biopterin,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	3514.6	Standard polar	33892256
D-Biopterin,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2398.2	Semi standard non polar	33892256
D-Biopterin,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	2571.2	Standard non polar	33892256
D-Biopterin,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N)=NC(=O)C2=N1	3523.6	Standard polar	33892256
D-Biopterin,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2415.9	Semi standard non polar	33892256
D-Biopterin,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2650.3	Standard non polar	33892256
D-Biopterin,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	3565.2	Standard polar	33892256
D-Biopterin,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2315.7	Semi standard non polar	33892256
D-Biopterin,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2666.3	Standard non polar	33892256
D-Biopterin,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3446.0	Standard polar	33892256
D-Biopterin,3TMS,isomer #5	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2410.8	Semi standard non polar	33892256
D-Biopterin,3TMS,isomer #5	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2667.2	Standard non polar	33892256
D-Biopterin,3TMS,isomer #5	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	3567.2	Standard polar	33892256
D-Biopterin,3TMS,isomer #6	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2298.6	Semi standard non polar	33892256
D-Biopterin,3TMS,isomer #6	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2662.8	Standard non polar	33892256
D-Biopterin,3TMS,isomer #6	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3451.3	Standard polar	33892256
D-Biopterin,3TMS,isomer #7	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2439.2	Semi standard non polar	33892256
D-Biopterin,3TMS,isomer #7	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2784.2	Standard non polar	33892256
D-Biopterin,3TMS,isomer #7	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3524.9	Standard polar	33892256
D-Biopterin,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2468.5	Semi standard non polar	33892256
D-Biopterin,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	2582.4	Standard non polar	33892256
D-Biopterin,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N[Si](C)(C)C)=NC(=O)C2=N1	3268.5	Standard polar	33892256
D-Biopterin,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2408.3	Semi standard non polar	33892256
D-Biopterin,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2612.0	Standard non polar	33892256
D-Biopterin,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3169.0	Standard polar	33892256
D-Biopterin,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2459.4	Semi standard non polar	33892256
D-Biopterin,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2727.1	Standard non polar	33892256
D-Biopterin,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3234.9	Standard polar	33892256
D-Biopterin,4TMS,isomer #4	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2451.7	Semi standard non polar	33892256
D-Biopterin,4TMS,isomer #4	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2738.3	Standard non polar	33892256
D-Biopterin,4TMS,isomer #4	C[C@@H](O)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3217.8	Standard polar	33892256
D-Biopterin,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2557.1	Semi standard non polar	33892256
D-Biopterin,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	2693.9	Standard non polar	33892256
D-Biopterin,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=N1	3032.3	Standard polar	33892256
D-Biopterin,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2613.2	Semi standard non polar	33892256
D-Biopterin,1TBDMS,isomer #2	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2632.2	Semi standard non polar	33892256
D-Biopterin,1TBDMS,isomer #3	C[C@@H](O)[C@@H](O)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2614.1	Semi standard non polar	33892256
D-Biopterin,1TBDMS,isomer #4	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	2678.3	Semi standard non polar	33892256
D-Biopterin,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N)=NC(=O)C2=N1	2758.0	Semi standard non polar	33892256
D-Biopterin,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2682.5	Semi standard non polar	33892256
D-Biopterin,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	2823.2	Semi standard non polar	33892256
D-Biopterin,2TBDMS,isomer #4	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2686.3	Semi standard non polar	33892256
D-Biopterin,2TBDMS,isomer #5	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	2812.8	Semi standard non polar	33892256
D-Biopterin,2TBDMS,isomer #6	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2852.1	Semi standard non polar	33892256
D-Biopterin,2TBDMS,isomer #7	C[C@@H](O)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2721.8	Semi standard non polar	33892256
D-Biopterin,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2882.0	Semi standard non polar	33892256
D-Biopterin,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3141.8	Standard non polar	33892256
D-Biopterin,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3606.5	Standard polar	33892256
D-Biopterin,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	2960.5	Semi standard non polar	33892256
D-Biopterin,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3149.3	Standard non polar	33892256
D-Biopterin,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N)=NC(=O)C2=N1	3603.3	Standard polar	33892256
D-Biopterin,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2996.7	Semi standard non polar	33892256
D-Biopterin,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3204.8	Standard non polar	33892256
D-Biopterin,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3635.8	Standard polar	33892256
D-Biopterin,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2862.6	Semi standard non polar	33892256
D-Biopterin,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3219.9	Standard non polar	33892256
D-Biopterin,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3529.4	Standard polar	33892256
D-Biopterin,3TBDMS,isomer #5	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2994.4	Semi standard non polar	33892256
D-Biopterin,3TBDMS,isomer #5	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3228.7	Standard non polar	33892256
D-Biopterin,3TBDMS,isomer #5	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3626.4	Standard polar	33892256
D-Biopterin,3TBDMS,isomer #6	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	2869.3	Semi standard non polar	33892256
D-Biopterin,3TBDMS,isomer #6	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3240.0	Standard non polar	33892256
D-Biopterin,3TBDMS,isomer #6	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3527.6	Standard polar	33892256
D-Biopterin,3TBDMS,isomer #7	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3003.2	Semi standard non polar	33892256
D-Biopterin,3TBDMS,isomer #7	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3309.9	Standard non polar	33892256
D-Biopterin,3TBDMS,isomer #7	C[C@@H](O)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3586.4	Standard polar	33892256
D-Biopterin,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3206.1	Semi standard non polar	33892256
D-Biopterin,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3376.6	Standard non polar	33892256
D-Biopterin,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3506.5	Standard polar	33892256
D-Biopterin,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3078.4	Semi standard non polar	33892256
D-Biopterin,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3400.4	Standard non polar	33892256
D-Biopterin,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=C[NH]C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3418.7	Standard polar	33892256
D-Biopterin,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3183.1	Semi standard non polar	33892256
D-Biopterin,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3460.4	Standard non polar	33892256
D-Biopterin,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3462.5	Standard polar	33892256
D-Biopterin,4TBDMS,isomer #4	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3183.8	Semi standard non polar	33892256
D-Biopterin,4TBDMS,isomer #4	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3474.7	Standard non polar	33892256
D-Biopterin,4TBDMS,isomer #4	C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3448.8	Standard polar	33892256
D-Biopterin,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3390.1	Semi standard non polar	33892256
D-Biopterin,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3585.2	Standard non polar	33892256
D-Biopterin,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=N1	3378.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2910000000-678cdca9e304c3ed5ea0	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Biopterin 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 - D-Biopterin 10V, Positive-QTOF	splash10-0079-0090000000-2f23ade339377622ba82	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 20V, Positive-QTOF	splash10-00dr-0190000000-030251c252bd81cf9741	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 40V, Positive-QTOF	splash10-0w91-1930000000-1c1d202ef72f785f71c9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 10V, Negative-QTOF	splash10-000i-0390000000-821465a077feadbca1f3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 20V, Negative-QTOF	splash10-0006-0930000000-be539e42a641fb1a6d0f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 40V, Negative-QTOF	splash10-0006-9800000000-8d890a4abf700cdbd099	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 10V, Positive-QTOF	splash10-000i-0090000000-50efc32e534ecd957e71	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 20V, Positive-QTOF	splash10-0079-0290000000-7aaf4a05ccf0d0bdaaf1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 40V, Positive-QTOF	splash10-00fr-2900000000-35f8aaab434d197dc7b0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 10V, Negative-QTOF	splash10-0006-0900000000-04539012b288ea8b093b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 20V, Negative-QTOF	splash10-0006-0900000000-4d592fa1f3ce2b33e37c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Biopterin 40V, Negative-QTOF	splash10-0006-5900000000-775111b1a2ea5bbbf8e8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03886

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022154

KNApSAcK ID

Not Available

Chemspider ID

392400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Biopterin

METLIN ID

Not Available

PubChem Compound

444475

PDB ID

Not Available

ChEBI ID

41183

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Andrews, Kenneth J. M.; Barber, W. E.; Tong, B. P. Synthesis of biopterin. Journal of the Chemical Society [Section] C: Organic (1969), (6), 928-30.

Material Safety Data Sheet (MSDS)

Not Available

General References

Coskun T, Karagoz T, Kalkanoglu S, Tokatli A, Ozalp I, Thony B, Blau N: Guanosine triphosphate cyclohydrolase I deficiency: a rare cause of hyperphenylalaninemia. Turk J Pediatr. 1999 Apr-Jun;41(2):231-7. [PubMed:10770663 ]

Showing metabocard for D-Biopterin (HMDB0000633)

MOL for HMDB0000633 (D-Biopterin)

3D MOL for HMDB0000633 (D-Biopterin)

3D SDF for HMDB0000633 (D-Biopterin)

3D-SDF for HMDB0000633 (D-Biopterin)

PDB for HMDB0000633 (D-Biopterin)

3D PDB for HMDB0000633 (D-Biopterin)

SMILES for HMDB0000633 (D-Biopterin)

INCHI for HMDB0000633 (D-Biopterin)

Structure for HMDB0000633 (D-Biopterin)

3D Structure for HMDB0000633 (D-Biopterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra