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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:01:12 UTC

Update Date

2023-02-21 17:29:58 UTC

HMDB ID

HMDB0060417

Secondary Accession Numbers

HMDB60417

Metabolite Identification

Common Name

6-Thiourate

Description

6-Thiourate, also known as 6-thiouric acid, belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 6-Thiourate is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Thiourate exists in all living organisms, ranging from bacteria to humans. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Structure

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

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.530   1.777   0.000  0.00  0.00           S+0
CONECT    1    2    3    6                                                  
CONECT    2    1    7    8                                                  
CONECT    3    1    9   12                                                  
CONECT    4    6    7   10                                                  
CONECT    5    8    9   11                                                  
CONECT    6    1    4                                                       
CONECT    7    2    4                                                       
CONECT    8    2    5                                                       
CONECT    9    3    5                                                       
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Thiouric acid	Kegg
6-Thioate	Generator
6-Thioic acid	Generator
Thiouric acid	HMDB

Chemical Formula

C₅H₄N₄O₂S

Average Molecular Weight

184.176

Monoisotopic Molecular Weight

184.005496082

IUPAC Name

6-sulfanyl-9H-purine-2,8-diol

Traditional Name

6-thio- (van) (8CI) uric acid

CAS Registry Number

Not Available

SMILES

OC1=NC2=C(N1)N=C(O)N=C2S

InChI Identifier

InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)

InChI Key

SXHQUGJSTGOXMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purinones

Alternative Parents

Substituents

Purinethione
Purinone
Pyrimidone
Pyrimidinethione
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Thiolactam
Urea
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxopurine (CHEBI:80608 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060601)

Organ

Kidney (HMDB: HMDB0060601)
Liver (HMDB: HMDB0060601)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060601)

Cellular substructure

Cytoplasm (HMDB: HMDB0060601)

Source

Endogenous

Endogenous (HMDB: HMDB0060601)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Azathioprine Action Pathway (PathBank: SMP0000427)
Mercaptopurine Action Pathway (PathBank: SMP0000428)
Thioguanine Action Pathway (PathBank: SMP0000430)

Metabolic pathway

Mercaptopurine Metabolism Pathway (PathBank: SMP0000609)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	0.96	ALOGPS
logP	1.15	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.29 m³·mol⁻¹	ChemAxon
Polarizability	16.25 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]+	139.159	31661259
DarkChem	[M-H]-	136.433	31661259
DeepCCS	[M+H]+	132.361	30932474
DeepCCS	[M-H]-	130.095	30932474
DeepCCS	[M-2H]-	165.848	30932474
DeepCCS	[M+Na]+	140.594	30932474
AllCCS	[M+H]+	137.0	32859911
AllCCS	[M+H-H2O]+	132.6	32859911
AllCCS	[M+NH4]+	141.1	32859911
AllCCS	[M+Na]+	142.3	32859911
AllCCS	[M-H]-	131.8	32859911
AllCCS	[M+Na-2H]-	132.5	32859911
AllCCS	[M+HCOO]-	133.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Thiourate	OC1=NC2=C(N1)N=C(O)N=C2S	3227.6	Standard polar	33892256
6-Thiourate	OC1=NC2=C(N1)N=C(O)N=C2S	2486.4	Standard non polar	33892256
6-Thiourate	OC1=NC2=C(N1)N=C(O)N=C2S	2357.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Thiourate,1TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(S)N=C(O)N=C2[NH]1	2357.8	Semi standard non polar	33892256
6-Thiourate,1TMS,isomer #1	C[Si](C)(C)OC1=NC2=C(S)N=C(O)N=C2[NH]1	2357.8	Semi standard non polar	33892256
6-Thiourate,1TMS,isomer #2	C[Si](C)(C)OC1=NC(S)=C2N=C(O)[NH]C2=N1	2301.7	Semi standard non polar	33892256
6-Thiourate,1TMS,isomer #2	C[Si](C)(C)OC1=NC(S)=C2N=C(O)[NH]C2=N1	2301.7	Semi standard non polar	33892256
6-Thiourate,1TMS,isomer #3	C[Si](C)(C)SC1=NC(O)=NC2=C1N=C(O)[NH]2	2295.3	Semi standard non polar	33892256
6-Thiourate,1TMS,isomer #3	C[Si](C)(C)SC1=NC(O)=NC2=C1N=C(O)[NH]2	2295.3	Semi standard non polar	33892256
6-Thiourate,1TMS,isomer #4	C[Si](C)(C)N1C(O)=NC2=C(S)N=C(O)N=C21	2312.8	Semi standard non polar	33892256
6-Thiourate,1TMS,isomer #4	C[Si](C)(C)N1C(O)=NC2=C(S)N=C(O)N=C21	2312.8	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C)[NH]C2=N1	2314.3	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C)[NH]C2=N1	2314.3	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #2	C[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C)N=C(O)N=C2[NH]1	2260.3	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #2	C[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C)N=C(O)N=C2[NH]1	2260.3	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(S)N=C(O)N=C2N1[Si](C)(C)C	2300.6	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(S)N=C(O)N=C2N1[Si](C)(C)C	2300.6	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O)[NH]C2=N1	2265.3	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O)[NH]C2=N1	2265.3	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #5	C[Si](C)(C)OC1=NC(S)=C2N=C(O)N([Si](C)(C)C)C2=N1	2229.1	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #5	C[Si](C)(C)OC1=NC(S)=C2N=C(O)N([Si](C)(C)C)C2=N1	2229.1	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #6	C[Si](C)(C)SC1=NC(O)=NC2=C1N=C(O)N2[Si](C)(C)C	2259.7	Semi standard non polar	33892256
6-Thiourate,2TMS,isomer #6	C[Si](C)(C)SC1=NC(O)=NC2=C1N=C(O)N2[Si](C)(C)C	2259.7	Semi standard non polar	33892256
6-Thiourate,3TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O[Si](C)(C)C)[NH]C2=N1	2245.4	Semi standard non polar	33892256
6-Thiourate,3TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O[Si](C)(C)C)[NH]C2=N1	2191.9	Standard non polar	33892256
6-Thiourate,3TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O[Si](C)(C)C)[NH]C2=N1	2797.4	Standard polar	33892256
6-Thiourate,3TMS,isomer #2	C[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2252.2	Semi standard non polar	33892256
6-Thiourate,3TMS,isomer #2	C[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2252.1	Standard non polar	33892256
6-Thiourate,3TMS,isomer #2	C[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2534.4	Standard polar	33892256
6-Thiourate,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C)N=C(O)N=C2N1[Si](C)(C)C	2214.4	Semi standard non polar	33892256
6-Thiourate,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C)N=C(O)N=C2N1[Si](C)(C)C	2278.0	Standard non polar	33892256
6-Thiourate,3TMS,isomer #3	C[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C)N=C(O)N=C2N1[Si](C)(C)C	2626.9	Standard polar	33892256
6-Thiourate,3TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O)N([Si](C)(C)C)C2=N1	2230.9	Semi standard non polar	33892256
6-Thiourate,3TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O)N([Si](C)(C)C)C2=N1	2297.5	Standard non polar	33892256
6-Thiourate,3TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O)N([Si](C)(C)C)C2=N1	2669.4	Standard polar	33892256
6-Thiourate,4TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2272.7	Semi standard non polar	33892256
6-Thiourate,4TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2244.3	Standard non polar	33892256
6-Thiourate,4TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=N1	2563.4	Standard polar	33892256
6-Thiourate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(S)N=C(O)N=C2[NH]1	2595.8	Semi standard non polar	33892256
6-Thiourate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=C(S)N=C(O)N=C2[NH]1	2595.8	Semi standard non polar	33892256
6-Thiourate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O)[NH]C2=N1	2552.7	Semi standard non polar	33892256
6-Thiourate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O)[NH]C2=N1	2552.7	Semi standard non polar	33892256
6-Thiourate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC1=NC(O)=NC2=C1N=C(O)[NH]2	2555.1	Semi standard non polar	33892256
6-Thiourate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC1=NC(O)=NC2=C1N=C(O)[NH]2	2555.1	Semi standard non polar	33892256
6-Thiourate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(O)=NC2=C(S)N=C(O)N=C21	2560.5	Semi standard non polar	33892256
6-Thiourate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(O)=NC2=C(S)N=C(O)N=C21	2560.5	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C(C)(C)C)[NH]C2=N1	2746.0	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C(C)(C)C)[NH]C2=N1	2746.0	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C2[NH]1	2723.7	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C2[NH]1	2723.7	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(S)N=C(O)N=C2N1[Si](C)(C)C(C)(C)C	2771.2	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(S)N=C(O)N=C2N1[Si](C)(C)C(C)(C)C	2771.2	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O)[NH]C2=N1	2753.3	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O)[NH]C2=N1	2753.3	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O)N([Si](C)(C)C(C)(C)C)C2=N1	2697.9	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O)N([Si](C)(C)C(C)(C)C)C2=N1	2697.9	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=NC(O)=NC2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	2820.8	Semi standard non polar	33892256
6-Thiourate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=NC(O)=NC2=C1N=C(O)N2[Si](C)(C)C(C)(C)C	2820.8	Semi standard non polar	33892256
6-Thiourate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O[Si](C)(C)C(C)(C)C)[NH]C2=N1	2811.1	Semi standard non polar	33892256
6-Thiourate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O[Si](C)(C)C(C)(C)C)[NH]C2=N1	2856.9	Standard non polar	33892256
6-Thiourate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O[Si](C)(C)C(C)(C)C)[NH]C2=N1	2970.4	Standard polar	33892256
6-Thiourate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	2855.4	Semi standard non polar	33892256
6-Thiourate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	2925.9	Standard non polar	33892256
6-Thiourate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	2815.4	Standard polar	33892256
6-Thiourate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C2N1[Si](C)(C)C(C)(C)C	2921.1	Semi standard non polar	33892256
6-Thiourate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C2N1[Si](C)(C)C(C)(C)C	2932.2	Standard non polar	33892256
6-Thiourate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C2N1[Si](C)(C)C(C)(C)C	2832.8	Standard polar	33892256
6-Thiourate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O)N([Si](C)(C)C(C)(C)C)C2=N1	2904.6	Semi standard non polar	33892256
6-Thiourate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O)N([Si](C)(C)C(C)(C)C)C2=N1	2943.8	Standard non polar	33892256
6-Thiourate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O)N([Si](C)(C)C(C)(C)C)C2=N1	2868.2	Standard polar	33892256
6-Thiourate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3027.1	Semi standard non polar	33892256
6-Thiourate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	3063.4	Standard non polar	33892256
6-Thiourate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N1	2910.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thiourate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001m-5900000000-bd9a8c6cd79e70ba1be4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thiourate GC-MS (2 TMS) - 70eV, Positive	splash10-03k9-5593000000-a41b39ef08a7f50275a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thiourate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thiourate 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-Thiourate 10V, Positive-QTOF	splash10-000i-0900000000-5ffb057929aea62d8de0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 20V, Positive-QTOF	splash10-000l-0900000000-f3680c86386020f06164	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 40V, Positive-QTOF	splash10-0a4i-9200000000-d17684ad8a62062d6760	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 10V, Negative-QTOF	splash10-001i-0900000000-9517c279e50325074231	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 20V, Negative-QTOF	splash10-053j-3900000000-83f3851b60664440e383	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 40V, Negative-QTOF	splash10-0007-9100000000-2a32afac850b7f75b0a9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 10V, Positive-QTOF	splash10-000i-0900000000-5717946438035aa9e8c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 20V, Positive-QTOF	splash10-000i-0900000000-af3b7a2d582021f5ccb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 40V, Positive-QTOF	splash10-0a4i-9700000000-6234c9e8aefb399e9451	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 10V, Negative-QTOF	splash10-001j-0900000000-d522438b9c379c0ead07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 20V, Negative-QTOF	splash10-0a4j-9800000000-c6d4010a8a3b25dc2da8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thiourate 40V, Negative-QTOF	splash10-0a4l-9100000000-2e57eb66ca6228aaee4c	2021-10-12	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Mercaptopurine Action Pathway		Not Available
Mercaptopurine Metabolism Pathway		Not Available
Thioguanine Action Pathway		Not Available
Azathioprine Action Pathway		Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16613

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thiouric acid

METLIN ID

Not Available

PubChem Compound

3032417

PDB ID

Not Available

ChEBI ID

Not Available

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Xanthine dehydrogenase/oxidase

General function:: Involved in oxidoreductase activity
Specific function:: Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:: XDH
Uniprot ID:: P47989
Molecular weight:: 146422.99

Reactions

Mercaptopurine + Water + Oxygen → 6-Thiourate + Hydrogen peroxide	details

Showing metabocard for 6-Thiourate (HMDB0060417)

MOL for HMDB0060417 (6-Thiourate)

3D MOL for HMDB0060417 (6-Thiourate)

3D SDF for HMDB0060417 (6-Thiourate)

3D-SDF for HMDB0060417 (6-Thiourate)

PDB for HMDB0060417 (6-Thiourate)

3D PDB for HMDB0060417 (6-Thiourate)

SMILES for HMDB0060417 (6-Thiourate)

INCHI for HMDB0060417 (6-Thiourate)

Structure for HMDB0060417 (6-Thiourate)

3D Structure for HMDB0060417 (6-Thiourate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

Reactions