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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:45 UTC

Update Date

2021-09-14 15:18:11 UTC

HMDB ID

HMDB0002263

Secondary Accession Numbers

HMDB02263

Metabolite Identification

Common Name

Primapterin

Description

Primapterin, also known as 7-biopterin, belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Primapterin 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 primapterin a potential biomarker for the consumption of these foods. Primapterin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Primapterin.

Structure

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


  Mrv0541 02231219272D          

 17 18  0  0  0  0            999 V2000
   26.8632  -13.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4311  -13.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5219  -10.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0929  -12.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5219  -12.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8075  -11.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9739  -13.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9739  -11.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1504  -12.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4343  -13.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1535  -11.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8075  -12.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5219  -11.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2364  -12.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7214  -12.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2364  -11.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7214  -11.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002263

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(O)C1=CN=C2C(=O)N=C(N)NC2=N1

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

> <INCHI_KEY>
LNXRKRFGNHXANN-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.158022692315118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-(1,2-dihydroxypropyl)-1,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.1878131399999998

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.554044506773536

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.629401441252212

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3141453803781964

> <JCHEM_POLAR_SURFACE_AREA>
133.72

> <JCHEM_REFRACTIVITY>
58.1331

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-(1,2-dihydroxypropyl)-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      50.145 -24.293   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.471 -25.823   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.041 -19.626   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      39.373 -24.246   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      42.041 -24.246   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      40.707 -21.936   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      44.751 -24.299   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      44.751 -21.112   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      48.814 -23.518   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.477 -24.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.820 -21.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.707 -23.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.041 -21.166   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.375 -23.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.147 -23.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.375 -21.936   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.147 -21.904   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   13                                                            
CONECT    4   12                                                            
CONECT    5   12   14                                                       
CONECT    6   12   13                                                       
CONECT    7   14   15                                                       
CONECT    8   16   17                                                       
CONECT    9    1   10   11                                                  
CONECT   10    2    9   15                                                  
CONECT   11    9                                                            
CONECT   12    4    5    6                                                  
CONECT   13    3    6   16                                                  
CONECT   14    5    7   16                                                  
CONECT   15    7   10   17                                                  
CONECT   16    8   13   14                                                  
CONECT   17    8   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0002263
HETATM    1  C1  UNL     1      -4.318   0.829  -0.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.126  -0.107   0.218  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.323  -0.718   1.442  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.875   0.717   0.130  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.875   1.298  -1.170  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.619  -0.013   0.310  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.550  -1.286   0.779  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.644  -1.927   0.934  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.759  -1.260   0.609  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.014  -1.849   0.741  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.072  -3.026   1.176  1.00  0.00           O  
HETATM   12  N2  UNL     1       4.134  -1.183   0.416  1.00  0.00           N  
HETATM   13  C8  UNL     1       4.100   0.078  -0.052  1.00  0.00           C  
HETATM   14  N3  UNL     1       5.290   0.790  -0.399  1.00  0.00           N  
HETATM   15  N4  UNL     1       2.893   0.655  -0.183  1.00  0.00           N  
HETATM   16  C9  UNL     1       1.734   0.030   0.131  1.00  0.00           C  
HETATM   17  N5  UNL     1       0.541   0.615  -0.005  1.00  0.00           N  
HETATM   18  H1  UNL     1      -4.090   1.570  -0.796  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.600   1.312   0.925  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.177   0.213  -0.366  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.138  -0.861  -0.623  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.797  -1.571   1.360  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.945   1.581   0.852  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.596   2.243  -1.117  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.429  -1.864   1.049  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.554   0.872  -1.383  1.00  0.00           H  
HETATM   27  H10 UNL     1       5.893   1.227   0.330  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.831   1.636  -0.544  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   12
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   26   27
CONECT   15   16   28
CONECT   16   17   17
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Biopterin	ChEBI
7-Isobiopterin	ChEBI
L-erythro-7-Isobiopterin	HMDB
Primapterin, (L-erythro)-isomer	MeSH, HMDB

Chemical Formula

C₉H₁₁N₅O₃

Average Molecular Weight

237.2153

Monoisotopic Molecular Weight

237.086189243

IUPAC Name

2-amino-7-(1,2-dihydroxypropyl)-1,4-dihydropteridin-4-one

Traditional Name

2-amino-7-(1,2-dihydroxypropyl)-1H-pteridin-4-one

CAS Registry Number

2582-88-9

SMILES

CC(O)C(O)C1=CN=C2C(=O)N=C(N)NC2=N1

InChI Identifier

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

InChI Key

LNXRKRFGNHXANN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

biopterins (CHEBI:74689 )

Ontology

Not Available

Epidermis (HMDB: HMDB0002263)

Tissue

Epithelium

Epidermis (HMDB: HMDB0002263)

Cellular substructure

Cytoplasm (HMDB: HMDB0002263)

Source

Endogenous

Endogenous (HMDB: HMDB0002263)

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	3.91 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.13 m³·mol⁻¹	ChemAxon
Polarizability	22.16 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
DarkChem	[M+H]+	154.236	31661259
DarkChem	[M-H]-	153.196	31661259
DeepCCS	[M+H]+	151.402	30932474
DeepCCS	[M-H]-	149.024	30932474
DeepCCS	[M-2H]-	181.993	30932474
DeepCCS	[M+Na]+	157.475	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.0	32859911
AllCCS	[M+NH4]+	156.4	32859911
AllCCS	[M+Na]+	157.4	32859911
AllCCS	[M-H]-	151.2	32859911
AllCCS	[M+Na-2H]-	151.1	32859911
AllCCS	[M+HCOO]-	151.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Primapterin	CC(O)C(O)C1=CN=C2C(=O)N=C(N)NC2=N1	3370.3	Standard polar	33892256
Primapterin	CC(O)C(O)C1=CN=C2C(=O)N=C(N)NC2=N1	2370.1	Standard non polar	33892256
Primapterin	CC(O)C(O)C1=CN=C2C(=O)N=C(N)NC2=N1	2734.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Primapterin,1TMS,isomer #1	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N)[NH]C2=N1	2510.5	Semi standard non polar	33892256
Primapterin,1TMS,isomer #2	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N)[NH]C2=N1	2473.7	Semi standard non polar	33892256
Primapterin,1TMS,isomer #3	CC(O)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)[NH]C2=N1	2570.0	Semi standard non polar	33892256
Primapterin,1TMS,isomer #4	CC(O)C(O)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C)C2=N1	2479.7	Semi standard non polar	33892256
Primapterin,2TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N)[NH]C2=N1	2388.5	Semi standard non polar	33892256
Primapterin,2TMS,isomer #2	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)[NH]C2=N1	2378.7	Semi standard non polar	33892256
Primapterin,2TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C)C2=N1	2388.0	Semi standard non polar	33892256
Primapterin,2TMS,isomer #4	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)[NH]C2=N1	2356.4	Semi standard non polar	33892256
Primapterin,2TMS,isomer #5	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C)C2=N1	2379.5	Semi standard non polar	33892256
Primapterin,2TMS,isomer #6	CC(O)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	2453.5	Semi standard non polar	33892256
Primapterin,2TMS,isomer #7	CC(O)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2424.9	Semi standard non polar	33892256
Primapterin,3TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)[NH]C2=N1	2302.4	Semi standard non polar	33892256
Primapterin,3TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)[NH]C2=N1	2472.5	Standard non polar	33892256
Primapterin,3TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)[NH]C2=N1	3495.3	Standard polar	33892256
Primapterin,3TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C)C2=N1	2328.2	Semi standard non polar	33892256
Primapterin,3TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C)C2=N1	2439.6	Standard non polar	33892256
Primapterin,3TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C)C2=N1	3527.9	Standard polar	33892256
Primapterin,3TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	2327.6	Semi standard non polar	33892256
Primapterin,3TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	2582.4	Standard non polar	33892256
Primapterin,3TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	3441.4	Standard polar	33892256
Primapterin,3TMS,isomer #4	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2346.9	Semi standard non polar	33892256
Primapterin,3TMS,isomer #4	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2549.8	Standard non polar	33892256
Primapterin,3TMS,isomer #4	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	3532.9	Standard polar	33892256
Primapterin,3TMS,isomer #5	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	2311.0	Semi standard non polar	33892256
Primapterin,3TMS,isomer #5	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	2573.9	Standard non polar	33892256
Primapterin,3TMS,isomer #5	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	3425.9	Standard polar	33892256
Primapterin,3TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2347.4	Semi standard non polar	33892256
Primapterin,3TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2546.8	Standard non polar	33892256
Primapterin,3TMS,isomer #6	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	3485.3	Standard polar	33892256
Primapterin,3TMS,isomer #7	CC(O)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2444.0	Semi standard non polar	33892256
Primapterin,3TMS,isomer #7	CC(O)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2659.8	Standard non polar	33892256
Primapterin,3TMS,isomer #7	CC(O)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	3519.8	Standard polar	33892256
Primapterin,4TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	2356.0	Semi standard non polar	33892256
Primapterin,4TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	2565.8	Standard non polar	33892256
Primapterin,4TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=N1	3150.3	Standard polar	33892256
Primapterin,4TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2353.9	Semi standard non polar	33892256
Primapterin,4TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2520.6	Standard non polar	33892256
Primapterin,4TMS,isomer #2	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=N1	3197.9	Standard polar	33892256
Primapterin,4TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2414.2	Semi standard non polar	33892256
Primapterin,4TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2651.1	Standard non polar	33892256
Primapterin,4TMS,isomer #3	CC(O[Si](C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	3186.0	Standard polar	33892256
Primapterin,4TMS,isomer #4	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2410.2	Semi standard non polar	33892256
Primapterin,4TMS,isomer #4	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2641.2	Standard non polar	33892256
Primapterin,4TMS,isomer #4	CC(O)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	3136.4	Standard polar	33892256
Primapterin,5TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2460.8	Semi standard non polar	33892256
Primapterin,5TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2655.7	Standard non polar	33892256
Primapterin,5TMS,isomer #1	CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2919.1	Standard polar	33892256
Primapterin,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N)[NH]C2=N1	2708.1	Semi standard non polar	33892256
Primapterin,1TBDMS,isomer #2	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N)[NH]C2=N1	2670.5	Semi standard non polar	33892256
Primapterin,1TBDMS,isomer #3	CC(O)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=N1	2727.1	Semi standard non polar	33892256
Primapterin,1TBDMS,isomer #4	CC(O)C(O)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)C2=N1	2717.5	Semi standard non polar	33892256
Primapterin,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N)[NH]C2=N1	2757.3	Semi standard non polar	33892256
Primapterin,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=N1	2725.8	Semi standard non polar	33892256
Primapterin,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)C2=N1	2800.5	Semi standard non polar	33892256
Primapterin,2TBDMS,isomer #4	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=N1	2692.8	Semi standard non polar	33892256
Primapterin,2TBDMS,isomer #5	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)C2=N1	2796.7	Semi standard non polar	33892256
Primapterin,2TBDMS,isomer #6	CC(O)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	2777.1	Semi standard non polar	33892256
Primapterin,2TBDMS,isomer #7	CC(O)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	2833.6	Semi standard non polar	33892256
Primapterin,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=N1	2825.4	Semi standard non polar	33892256
Primapterin,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=N1	3075.4	Standard non polar	33892256
Primapterin,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=N1	3630.1	Standard polar	33892256
Primapterin,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)C2=N1	2917.4	Semi standard non polar	33892256
Primapterin,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)C2=N1	3043.3	Standard non polar	33892256
Primapterin,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N)N([Si](C)(C)C(C)(C)C)C2=N1	3622.6	Standard polar	33892256
Primapterin,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	2848.4	Semi standard non polar	33892256
Primapterin,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	3145.0	Standard non polar	33892256
Primapterin,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	3545.7	Standard polar	33892256
Primapterin,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	2926.3	Semi standard non polar	33892256
Primapterin,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3113.7	Standard non polar	33892256
Primapterin,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3590.2	Standard polar	33892256
Primapterin,3TBDMS,isomer #5	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	2843.4	Semi standard non polar	33892256
Primapterin,3TBDMS,isomer #5	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	3143.2	Standard non polar	33892256
Primapterin,3TBDMS,isomer #5	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	3524.2	Standard polar	33892256
Primapterin,3TBDMS,isomer #6	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	2914.5	Semi standard non polar	33892256
Primapterin,3TBDMS,isomer #6	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3102.4	Standard non polar	33892256
Primapterin,3TBDMS,isomer #6	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3546.6	Standard polar	33892256
Primapterin,3TBDMS,isomer #7	CC(O)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	2992.0	Semi standard non polar	33892256
Primapterin,3TBDMS,isomer #7	CC(O)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3140.2	Standard non polar	33892256
Primapterin,3TBDMS,isomer #7	CC(O)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3539.5	Standard polar	33892256
Primapterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	3021.4	Semi standard non polar	33892256
Primapterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	3329.1	Standard non polar	33892256
Primapterin,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=N1	3416.6	Standard polar	33892256
Primapterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3060.4	Semi standard non polar	33892256
Primapterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3289.4	Standard non polar	33892256
Primapterin,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3445.1	Standard polar	33892256
Primapterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3112.6	Semi standard non polar	33892256
Primapterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3359.9	Standard non polar	33892256
Primapterin,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3419.6	Standard polar	33892256
Primapterin,4TBDMS,isomer #4	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3113.4	Semi standard non polar	33892256
Primapterin,4TBDMS,isomer #4	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3341.4	Standard non polar	33892256
Primapterin,4TBDMS,isomer #4	CC(O)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3374.3	Standard polar	33892256
Primapterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3284.4	Semi standard non polar	33892256
Primapterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3506.1	Standard non polar	33892256
Primapterin,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CN=C2C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3291.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Primapterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4910000000-b4d6c57ce4057a74cfc1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Primapterin GC-MS (2 TMS) - 70eV, Positive	splash10-0300-7595000000-b436eeb161ee92d9e710	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Primapterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Primapterin 10V, Positive-QTOF	splash10-0079-0090000000-925fbbb5c35d10511d2e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 20V, Positive-QTOF	splash10-022i-0590000000-6aec38d83376538e0edd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 40V, Positive-QTOF	splash10-03di-1900000000-7e663d651c780452a251	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 10V, Negative-QTOF	splash10-000i-0390000000-b9ad61544ec5c7a678dc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 20V, Negative-QTOF	splash10-0006-0930000000-0be3f7f3249bf33c601d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 40V, Negative-QTOF	splash10-0006-9600000000-dd5a13bd6c2574e60f49	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 10V, Positive-QTOF	splash10-000i-0090000000-0e7e551ea2aecdb52b6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 20V, Positive-QTOF	splash10-00di-0190000000-59ecdddec201f0634ae8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 40V, Positive-QTOF	splash10-00di-2900000000-c3047f767a1120dd8362	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 10V, Negative-QTOF	splash10-0006-0930000000-f6d476547533447f8b32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 20V, Negative-QTOF	splash10-0006-0900000000-f1b592f0e462c94d10f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Primapterin 40V, Negative-QTOF	splash10-0006-7900000000-c148cfb5f0996369b85a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Epidermis

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022933

KNApSAcK ID

Not Available

Chemspider ID

4590031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6581

PubChem Compound

5488923

PDB ID

Not Available

ChEBI ID

74689

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Schallreuter KU, Moore J, Wood JM, Beazley WD, Peters EM, Marles LK, Behrens-Williams SC, Dummer R, Blau N, Thony B: Epidermal H(2)O(2) accumulation alters tetrahydrobiopterin (6BH4) recycling in vitiligo: identification of a general mechanism in regulation of all 6BH4-dependent processes? J Invest Dermatol. 2001 Jan;116(1):167-74. [PubMed:11168813 ]
Blau N, Kierat L, Matasovic A, Leimbacher W, Heizmann CW, Guardamagna O, Ponzone A: Antenatal diagnosis of tetrahydrobiopterin deficiency by quantification of pterins in amniotic fluid and enzyme activity in fetal and extrafetal tissue. Clin Chim Acta. 1994 May;226(2):159-69. [PubMed:7923811 ]
Curtius HC, Adler C, Heizmann C, Blau N, Rebrin I, Ghisla S: 7-substituted pterins: formation and occurrence. J Nutr Sci Vitaminol (Tokyo). 1992;Spec No:501-4. [PubMed:1297797 ]
Curtius HC, Kuster T, Matasovic A, Blau N, Dhondt JL: Primapterin, anapterin, and 6-oxo-primapterin, three new 7-substituted pterins identified in a patient with hyperphenylalaninemia. Biochem Biophys Res Commun. 1988 Jun 16;153(2):715-21. [PubMed:3382399 ]

Showing metabocard for Primapterin (HMDB0002263)

MOL for HMDB0002263 (Primapterin)

3D MOL for HMDB0002263 (Primapterin)

3D SDF for HMDB0002263 (Primapterin)

3D-SDF for HMDB0002263 (Primapterin)

PDB for HMDB0002263 (Primapterin)

3D PDB for HMDB0002263 (Primapterin)

SMILES for HMDB0002263 (Primapterin)

INCHI for HMDB0002263 (Primapterin)

Structure for HMDB0002263 (Primapterin)

3D Structure for HMDB0002263 (Primapterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra