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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:24:24 UTC

Update Date

2021-09-26 22:53:44 UTC

HMDB ID

HMDB0245324

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Thiouric acid

Description

2-sulfanyl-9H-purine-6,8-diol belongs to the class of organic compounds known as thioxanthines. These are organic polycyclic compounds containing a thioxanthine moiety, which is an aromatic bicyclic structure derived from xanthine by replacing a carbonyl group with a thiocarbonyl group. Based on a literature review very few articles have been published on 2-sulfanyl-9H-purine-6,8-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-thiouric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Thiouric acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       5.198   0.237   0.000  0.00  0.00           S+0
HETATM   10  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    1   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Sulphanyl-9H-purine-6,8-diol	Generator
2-Thioate	Generator
2-Thioic acid	Generator

Chemical Formula

C₅H₄N₄O₂S

Average Molecular Weight

184.17

Monoisotopic Molecular Weight

184.005496559

IUPAC Name

2-sulfanylidene-2,3,6,7,8,9-hexahydro-1H-purine-6,8-dione

Traditional Name

2-sulfanylidene-1,3,7,9-tetrahydropurine-6,8-dione

CAS Registry Number

Not Available

SMILES

O=C1NC2=C(N1)C(=O)NC(=S)N2

InChI Identifier

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

InChI Key

JDAXHCJXSLHZAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioxanthines. These are organic polycyclic compounds containing a thioxanthine moiety, which is an aromatic bicyclic structure derived from xanthine by replacing a carbonyl group with a thiocarbonyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Thioxanthines

Alternative Parents

Substituents

Thioxanthine
6-oxopurine
Purinone
2-thiopyrimidine
Thiopyrimidine
Pyrimidone
Pyrimidinethione
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Thiourea
Azacycle
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.54	ALOGPS
logP	-0.65	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	82.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	53.62 m³·mol⁻¹	ChemAxon
Polarizability	16.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	138.144	30932474
DeepCCS	[M-H]-	135.749	30932474
DeepCCS	[M-2H]-	171.171	30932474
DeepCCS	[M+Na]+	145.647	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Thiouric acid	O=C1NC2=C(N1)C(=O)NC(=S)N2	3154.8	Standard polar	33892256
2-Thiouric acid	O=C1NC2=C(N1)C(=O)NC(=S)N2	2064.2	Standard non polar	33892256
2-Thiouric acid	O=C1NC2=C(N1)C(=O)NC(=S)N2	2811.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Thiouric acid,1TMS,isomer #1	C[Si](C)(C)N1C(=O)[NH]C2=C1[NH]C(=S)[NH]C2=O	2140.3	Semi standard non polar	33892256
2-Thiouric acid,1TMS,isomer #1	C[Si](C)(C)N1C(=O)[NH]C2=C1[NH]C(=S)[NH]C2=O	2212.8	Standard non polar	33892256
2-Thiouric acid,1TMS,isomer #1	C[Si](C)(C)N1C(=O)[NH]C2=C1[NH]C(=S)[NH]C2=O	3266.5	Standard polar	33892256
2-Thiouric acid,1TMS,isomer #2	C[Si](C)(C)N1C(=O)[NH]C2=C1C(=O)[NH]C(=S)[NH]2	2174.6	Semi standard non polar	33892256
2-Thiouric acid,1TMS,isomer #2	C[Si](C)(C)N1C(=O)[NH]C2=C1C(=O)[NH]C(=S)[NH]2	2176.5	Standard non polar	33892256
2-Thiouric acid,1TMS,isomer #2	C[Si](C)(C)N1C(=O)[NH]C2=C1C(=O)[NH]C(=S)[NH]2	3140.6	Standard polar	33892256
2-Thiouric acid,1TMS,isomer #3	C[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)[NH]2)C1=O	2192.2	Semi standard non polar	33892256
2-Thiouric acid,1TMS,isomer #3	C[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)[NH]2)C1=O	2220.5	Standard non polar	33892256
2-Thiouric acid,1TMS,isomer #3	C[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)[NH]2)C1=O	3290.7	Standard polar	33892256
2-Thiouric acid,1TMS,isomer #4	C[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)[NH]2	2150.1	Semi standard non polar	33892256
2-Thiouric acid,1TMS,isomer #4	C[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)[NH]2	2189.7	Standard non polar	33892256
2-Thiouric acid,1TMS,isomer #4	C[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)[NH]2	3243.5	Standard polar	33892256
2-Thiouric acid,2TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2=C1[NH]C(=S)[NH]C2=O	2148.3	Semi standard non polar	33892256
2-Thiouric acid,2TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2=C1[NH]C(=S)[NH]C2=O	2293.2	Standard non polar	33892256
2-Thiouric acid,2TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2=C1[NH]C(=S)[NH]C2=O	2858.5	Standard polar	33892256
2-Thiouric acid,2TMS,isomer #2	C[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)N2[Si](C)(C)C)C1=O	2207.7	Semi standard non polar	33892256
2-Thiouric acid,2TMS,isomer #2	C[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)N2[Si](C)(C)C)C1=O	2332.6	Standard non polar	33892256
2-Thiouric acid,2TMS,isomer #2	C[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)N2[Si](C)(C)C)C1=O	2917.1	Standard polar	33892256
2-Thiouric acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)[NH]C2=C1N([Si](C)(C)C)C(=S)[NH]C2=O	2144.8	Semi standard non polar	33892256
2-Thiouric acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)[NH]C2=C1N([Si](C)(C)C)C(=S)[NH]C2=O	2280.9	Standard non polar	33892256
2-Thiouric acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)[NH]C2=C1N([Si](C)(C)C)C(=S)[NH]C2=O	2929.8	Standard polar	33892256
2-Thiouric acid,2TMS,isomer #4	C[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)N2[Si](C)(C)C	2198.9	Semi standard non polar	33892256
2-Thiouric acid,2TMS,isomer #4	C[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)N2[Si](C)(C)C	2243.2	Standard non polar	33892256
2-Thiouric acid,2TMS,isomer #4	C[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)N2[Si](C)(C)C	2809.2	Standard polar	33892256
2-Thiouric acid,2TMS,isomer #5	C[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)[NH]2	2246.5	Semi standard non polar	33892256
2-Thiouric acid,2TMS,isomer #5	C[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)[NH]2	2313.3	Standard non polar	33892256
2-Thiouric acid,2TMS,isomer #5	C[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)[NH]2	2830.3	Standard polar	33892256
2-Thiouric acid,2TMS,isomer #6	C[Si](C)(C)N1C(=O)C2=C([NH]C(=O)[NH]2)N([Si](C)(C)C)C1=S	2188.4	Semi standard non polar	33892256
2-Thiouric acid,2TMS,isomer #6	C[Si](C)(C)N1C(=O)C2=C([NH]C(=O)[NH]2)N([Si](C)(C)C)C1=S	2278.0	Standard non polar	33892256
2-Thiouric acid,2TMS,isomer #6	C[Si](C)(C)N1C(=O)C2=C([NH]C(=O)[NH]2)N([Si](C)(C)C)C1=S	2906.9	Standard polar	33892256
2-Thiouric acid,3TMS,isomer #1	C[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2225.0	Semi standard non polar	33892256
2-Thiouric acid,3TMS,isomer #1	C[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2369.5	Standard non polar	33892256
2-Thiouric acid,3TMS,isomer #1	C[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2566.5	Standard polar	33892256
2-Thiouric acid,3TMS,isomer #2	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=S)N2[Si](C)(C)C	2217.6	Semi standard non polar	33892256
2-Thiouric acid,3TMS,isomer #2	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=S)N2[Si](C)(C)C	2337.0	Standard non polar	33892256
2-Thiouric acid,3TMS,isomer #2	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=S)N2[Si](C)(C)C	2575.5	Standard polar	33892256
2-Thiouric acid,3TMS,isomer #3	C[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C)C(=O)[NH]2)N([Si](C)(C)C)C1=S	2231.1	Semi standard non polar	33892256
2-Thiouric acid,3TMS,isomer #3	C[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C)C(=O)[NH]2)N([Si](C)(C)C)C1=S	2337.1	Standard non polar	33892256
2-Thiouric acid,3TMS,isomer #3	C[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C)C(=O)[NH]2)N([Si](C)(C)C)C1=S	2564.0	Standard polar	33892256
2-Thiouric acid,3TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=C([NH]C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=S	2237.2	Semi standard non polar	33892256
2-Thiouric acid,3TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=C([NH]C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=S	2296.3	Standard non polar	33892256
2-Thiouric acid,3TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=C([NH]C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=S	2526.5	Standard polar	33892256
2-Thiouric acid,4TMS,isomer #1	C[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C)C1=S)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2365.5	Semi standard non polar	33892256
2-Thiouric acid,4TMS,isomer #1	C[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C)C1=S)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2387.6	Standard non polar	33892256
2-Thiouric acid,4TMS,isomer #1	C[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C)C1=S)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2361.9	Standard polar	33892256
2-Thiouric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1[NH]C(=S)[NH]C2=O	2312.9	Semi standard non polar	33892256
2-Thiouric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1[NH]C(=S)[NH]C2=O	2444.2	Standard non polar	33892256
2-Thiouric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1[NH]C(=S)[NH]C2=O	3240.1	Standard polar	33892256
2-Thiouric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1C(=O)[NH]C(=S)[NH]2	2337.0	Semi standard non polar	33892256
2-Thiouric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1C(=O)[NH]C(=S)[NH]2	2408.8	Standard non polar	33892256
2-Thiouric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1C(=O)[NH]C(=S)[NH]2	3138.0	Standard polar	33892256
2-Thiouric acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)[NH]2)C1=O	2361.2	Semi standard non polar	33892256
2-Thiouric acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)[NH]2)C1=O	2464.6	Standard non polar	33892256
2-Thiouric acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)[NH]2)C1=O	3245.0	Standard polar	33892256
2-Thiouric acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)[NH]2	2340.1	Semi standard non polar	33892256
2-Thiouric acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)[NH]2	2417.8	Standard non polar	33892256
2-Thiouric acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)[NH]2	3196.7	Standard polar	33892256
2-Thiouric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C(=S)[NH]C2=O	2441.7	Semi standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C(=S)[NH]C2=O	2735.0	Standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C(=S)[NH]C2=O	2908.3	Standard polar	33892256
2-Thiouric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)N2[Si](C)(C)C(C)(C)C)C1=O	2571.6	Semi standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)N2[Si](C)(C)C(C)(C)C)C1=O	2753.1	Standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C([NH]C(=O)N2[Si](C)(C)C(C)(C)C)C1=O	2881.8	Standard polar	33892256
2-Thiouric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C(=S)[NH]C2=O	2520.6	Semi standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C(=S)[NH]C2=O	2727.3	Standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C(=S)[NH]C2=O	2896.0	Standard polar	33892256
2-Thiouric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C	2515.1	Semi standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C	2657.6	Standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C(=O)C2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C	2828.2	Standard polar	33892256
2-Thiouric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]2	2557.2	Semi standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]2	2745.9	Standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]2	2842.4	Standard polar	33892256
2-Thiouric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C2=C([NH]C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=S	2533.6	Semi standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C2=C([NH]C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=S	2690.7	Standard non polar	33892256
2-Thiouric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C2=C([NH]C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=S	2853.0	Standard polar	33892256
2-Thiouric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2735.0	Semi standard non polar	33892256
2-Thiouric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2985.9	Standard non polar	33892256
2-Thiouric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=S)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2776.5	Standard polar	33892256
2-Thiouric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=S)N2[Si](C)(C)C(C)(C)C	2700.4	Semi standard non polar	33892256
2-Thiouric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=S)N2[Si](C)(C)C(C)(C)C	2955.1	Standard non polar	33892256
2-Thiouric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=S)N2[Si](C)(C)C(C)(C)C	2788.8	Standard polar	33892256
2-Thiouric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=S	2781.0	Semi standard non polar	33892256
2-Thiouric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=S	2916.6	Standard non polar	33892256
2-Thiouric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=S	2765.4	Standard polar	33892256
2-Thiouric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=C([NH]C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=S	2796.9	Semi standard non polar	33892256
2-Thiouric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=C([NH]C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=S	2898.6	Standard non polar	33892256
2-Thiouric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=C([NH]C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=S	2745.6	Standard polar	33892256
2-Thiouric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C1=S)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3030.0	Semi standard non polar	33892256
2-Thiouric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C1=S)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3162.5	Standard non polar	33892256
2-Thiouric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(N([Si](C)(C)C(C)(C)C)C1=S)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2763.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Thiouric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0532-7900000000-23d2835c9c9722f0bb92	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Thiouric acid 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 - 2-Thiouric acid 10V, Positive-QTOF	splash10-000i-0900000000-5717946438035aa9e8c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiouric acid 20V, Positive-QTOF	splash10-000i-0900000000-adbb76ff5f4a6bf4b351	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiouric acid 40V, Positive-QTOF	splash10-059f-7900000000-31b8d7c5a1673c25c628	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiouric acid 10V, Negative-QTOF	splash10-001i-0900000000-cd0a7124ec52a230b273	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiouric acid 20V, Negative-QTOF	splash10-0a59-3900000000-49ff988ebb279eb48c68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Thiouric acid 40V, Negative-QTOF	splash10-0536-9000000000-d390bb9fdfba058587c7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2298750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Thiouric acid (HMDB0245324)

MOL for HMDB0245324 (2-Thiouric acid)

3D MOL for HMDB0245324 (2-Thiouric acid)

3D SDF for HMDB0245324 (2-Thiouric acid)

3D-SDF for HMDB0245324 (2-Thiouric acid)

PDB for HMDB0245324 (2-Thiouric acid)

3D PDB for HMDB0245324 (2-Thiouric acid)

SMILES for HMDB0245324 (2-Thiouric acid)

INCHI for HMDB0245324 (2-Thiouric acid)

Structure for HMDB0245324 (2-Thiouric acid)

3D Structure for HMDB0245324 (2-Thiouric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra