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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:44 UTC

Update Date

2023-02-21 17:16:18 UTC

HMDB ID

HMDB0002249

Secondary Accession Numbers

HMDB02249

Metabolite Identification

Common Name

6-Methyltetrahydropterin

Description

6-Methyltetrahydropterin 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. 6-Methyltetrahydropterin 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 6-methyltetrahydropterin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Methyltetrahydropterin.

Structure

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

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      46.858 -21.599   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      44.191 -26.219   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      49.569 -26.272   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      49.569 -23.085   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      46.858 -26.219   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      45.525 -23.909   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      52.295 -23.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      50.964 -23.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.964 -25.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.525 -25.449   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.192 -25.449   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.858 -23.139   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.192 -23.909   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   10                                                            
CONECT    3    9   11                                                       
CONECT    4    8   13                                                       
CONECT    5   10   11                                                       
CONECT    6   10   12                                                       
CONECT    7    8                                                            
CONECT    8    4    7    9                                                  
CONECT    9    3    8                                                       
CONECT   10    2    5    6                                                  
CONECT   11    3    5   13                                                  
CONECT   12    1    6   13                                                  
CONECT   13    4   11   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-amino-5,6,7,8-tetrahydro-6-Methyl-4(1H)-pteridinone	HMDB
6-Methyl-5,6,7,8-tetrahydrobiopterin	HMDB
6-Methyl-5,6,7,8-tetrahydropteridine	HMDB
6-Methyltetrahydropteridine	HMDB
Tyrosine hydroxylase pteridine cofactor	HMDB
2-amino-6-Methyl-5,6,7,8-tetrahydro-4(3H)-pteridinone	MeSH, HMDB
6-methyltetrahydro-Pterin	MeSH, HMDB
6-Methyltetrahydropterin	MeSH

Chemical Formula

C₇H₁₁N₅O

Average Molecular Weight

181.1951

Monoisotopic Molecular Weight

181.096359999

IUPAC Name

2-amino-6-methyl-1,4,5,6,7,8-hexahydropteridin-4-one

Traditional Name

2-amino-6-methyl-5,6,7,8-tetrahydro-1H-pteridin-4-one

CAS Registry Number

942-41-6

SMILES

CC1CNC2=C(N1)C(=O)N=C(N)N2

InChI Identifier

InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)

InChI Key

HWOZEJJVUCALGB-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
Secondary aliphatic/aromatic amine
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Secondary amine
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0002249)

Source

Endogenous

Endogenous (HMDB: HMDB0002249)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	1.33 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	3.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	91.54 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.51 m³·mol⁻¹	ChemAxon
Polarizability	17.9 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]+	140.875	31661259
DarkChem	[M-H]-	137.741	31661259
DeepCCS	[M+H]+	143.024	30932474
DeepCCS	[M-H]-	140.666	30932474
DeepCCS	[M-2H]-	175.709	30932474
DeepCCS	[M+Na]+	150.912	30932474
AllCCS	[M+H]+	141.5	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	139.3	32859911
AllCCS	[M+Na-2H]-	139.9	32859911
AllCCS	[M+HCOO]-	140.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methyltetrahydropterin	CC1CNC2=C(N1)C(=O)N=C(N)N2	3227.4	Standard polar	33892256
6-Methyltetrahydropterin	CC1CNC2=C(N1)C(=O)N=C(N)N2	1881.2	Standard non polar	33892256
6-Methyltetrahydropterin	CC1CNC2=C(N1)C(=O)N=C(N)N2	2210.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methyltetrahydropterin,1TMS,isomer #1	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]2	2206.4	Semi standard non polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #1	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]2	2024.4	Standard non polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #1	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]2	4048.0	Standard polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]2	2103.2	Semi standard non polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]2	2015.8	Standard non polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]2	3488.4	Standard polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #3	CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C	2073.7	Semi standard non polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #3	CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C	2128.1	Standard non polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #3	CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C	3167.8	Standard polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C	2155.4	Semi standard non polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C	1973.9	Standard non polar	33892256
6-Methyltetrahydropterin,1TMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C	3585.7	Standard polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]2	2124.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]2	2181.1	Standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]2	3891.5	Standard polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #2	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2149.1	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #2	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2163.5	Standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #2	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	3971.7	Standard polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #3	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	2178.8	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #3	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	2120.4	Standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #3	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	4066.4	Standard polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #4	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2071.0	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #4	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2160.5	Standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #4	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	3121.1	Standard polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #5	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C	2106.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #5	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C	2154.6	Standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #5	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C	3338.8	Standard polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #6	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C	1960.4	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #6	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C	2195.0	Standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #6	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C	2871.9	Standard polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #7	CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C	2072.1	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #7	CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C	2138.1	Standard non polar	33892256
6-Methyltetrahydropterin,2TMS,isomer #7	CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C	3044.2	Standard polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2144.9	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	2323.0	Standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C	3639.3	Standard polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	2101.7	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	2284.7	Standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	3751.4	Standard polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #3	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2051.2	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #3	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2195.5	Standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #3	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2769.0	Standard polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2169.9	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2239.4	Standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	3786.0	Standard polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #5	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2090.8	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #5	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2154.6	Standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #5	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2990.3	Standard polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #6	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2099.9	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #6	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2228.9	Standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #6	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2895.2	Standard polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #7	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C	2079.7	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #7	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C	2203.1	Standard non polar	33892256
6-Methyltetrahydropterin,3TMS,isomer #7	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C	2814.5	Standard polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2176.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	2407.8	Standard non polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	3469.2	Standard polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2150.2	Semi standard non polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2247.9	Standard non polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #2	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2595.5	Standard polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #3	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2107.7	Semi standard non polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #3	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2325.2	Standard non polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #3	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C	2576.1	Standard polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #4	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2183.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #4	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2260.5	Standard non polar	33892256
6-Methyltetrahydropterin,4TMS,isomer #4	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2783.5	Standard polar	33892256
6-Methyltetrahydropterin,5TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2231.0	Semi standard non polar	33892256
6-Methyltetrahydropterin,5TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2390.3	Standard non polar	33892256
6-Methyltetrahydropterin,5TMS,isomer #1	CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C	2439.0	Standard polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #1	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2	2416.4	Semi standard non polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #1	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2	2260.2	Standard non polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #1	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2	4200.5	Standard polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]2	2341.5	Semi standard non polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]2	2261.8	Standard non polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]2	3646.3	Standard polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #3	CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C	2326.9	Semi standard non polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #3	CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C	2350.4	Standard non polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #3	CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C	3286.5	Standard polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	2374.5	Semi standard non polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	2198.4	Standard non polar	33892256
6-Methyltetrahydropterin,1TBDMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	3626.9	Standard polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2	2508.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2	2640.8	Standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2	4051.7	Standard polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #2	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2572.6	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #2	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2581.8	Standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #2	CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3942.4	Standard polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #3	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2	2560.0	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #3	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2	2579.8	Standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #3	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2	4150.7	Standard polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #4	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	2517.6	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #4	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	2627.3	Standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #4	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	3275.2	Standard polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #5	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	2505.1	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #5	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	2605.3	Standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #5	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C	3388.4	Standard polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #6	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C	2429.1	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #6	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C	2659.2	Standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #6	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C	3014.3	Standard polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #7	CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2541.8	Semi standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #7	CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2574.4	Standard non polar	33892256
6-Methyltetrahydropterin,2TBDMS,isomer #7	CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3109.8	Standard polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2734.6	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2947.7	Standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3764.2	Standard polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2	2704.5	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2	2913.9	Standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2	3938.9	Standard polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #3	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	2651.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #3	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	2920.9	Standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #3	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	3051.7	Standard polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2738.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2834.2	Standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #4	CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3819.5	Standard polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #5	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2742.4	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #5	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2840.5	Standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #5	CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3128.7	Standard polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #6	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	2695.6	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #6	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	2957.5	Standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #6	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	3093.5	Standard polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #7	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2702.4	Semi standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #7	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2887.6	Standard non polar	33892256
6-Methyltetrahydropterin,3TBDMS,isomer #7	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3020.9	Standard polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	2932.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3164.6	Standard non polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C	3591.1	Standard polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2902.4	Semi standard non polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3128.0	Standard non polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2967.5	Standard polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #3	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	2845.1	Semi standard non polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #3	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	3258.6	Standard non polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #3	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C	2948.0	Standard polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #4	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2919.3	Semi standard non polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #4	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3126.6	Standard non polar	33892256
6-Methyltetrahydropterin,4TBDMS,isomer #4	CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3039.1	Standard polar	33892256
6-Methyltetrahydropterin,5TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3125.2	Semi standard non polar	33892256
6-Methyltetrahydropterin,5TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3389.7	Standard non polar	33892256
6-Methyltetrahydropterin,5TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2875.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyltetrahydropterin GC-MS (Non-derivatized) - 70eV, Positive	splash10-07vi-1900000000-8103176932cf8e788269	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyltetrahydropterin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methyltetrahydropterin 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 - 6-Methyltetrahydropterin 10V, Positive-QTOF	splash10-001i-0900000000-6243e094104bb8032df9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 20V, Positive-QTOF	splash10-001i-0900000000-5d2866ca3b05ced2e5dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 40V, Positive-QTOF	splash10-052b-9400000000-468b05fbf78f41a9a40b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 10V, Negative-QTOF	splash10-001i-0900000000-ce37718ec74febf6e437	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 20V, Negative-QTOF	splash10-001i-1900000000-b09c9fbf72e6ce623bf9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 40V, Negative-QTOF	splash10-0006-9100000000-3fa32efe9c571a25a3dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 10V, Positive-QTOF	splash10-001i-0900000000-c2c534e0151a06114143	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 20V, Positive-QTOF	splash10-001i-0900000000-09fb1a099ed9dbe33e44	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 40V, Positive-QTOF	splash10-0005-9600000000-a6c9d2ea8ab4efe6d902	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 10V, Negative-QTOF	splash10-001i-0900000000-60864476f675e08d1e39	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 20V, Negative-QTOF	splash10-001i-0900000000-b7b6725530eec00cd82e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 40V, Negative-QTOF	splash10-0006-9100000000-c045a8c34161234eb9b0	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)	2021-09-25	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022927

KNApSAcK ID

Not Available

Chemspider ID

3012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6572

PubChem Compound

3124

PDB ID

Not Available

ChEBI ID

331648

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Whiteley J M; Webber S An abbreviated synthesis of tetrahydropteridines. Analytical biochemistry (1984), 137(2), 394-6.

Material Safety Data Sheet (MSDS)

Not Available

General References

Kuster T, Matasovic A, Niederwieser A: Application of gas chromatography-mass spectrometry to the study of biopterin metabolism in man. Detection of biolumazine and 2'-deoxysepialumazine. J Chromatogr. 1984 May 4;290:303-10. [PubMed:6547448 ]

Showing metabocard for 6-Methyltetrahydropterin (HMDB0002249)

MOL for HMDB0002249 (6-Methyltetrahydropterin)

3D MOL for HMDB0002249 (6-Methyltetrahydropterin)

3D SDF for HMDB0002249 (6-Methyltetrahydropterin)

3D-SDF for HMDB0002249 (6-Methyltetrahydropterin)

PDB for HMDB0002249 (6-Methyltetrahydropterin)

3D PDB for HMDB0002249 (6-Methyltetrahydropterin)

SMILES for HMDB0002249 (6-Methyltetrahydropterin)

INCHI for HMDB0002249 (6-Methyltetrahydropterin)

Structure for HMDB0002249 (6-Methyltetrahydropterin)

3D Structure for HMDB0002249 (6-Methyltetrahydropterin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra