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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:34:45 UTC

Update Date

2023-02-21 17:19:29 UTC

HMDB ID

HMDB0030097

Secondary Accession Numbers

HMDB30097

Metabolite Identification

Common Name

5-Hydroxyisourate

Description

5-Hydroxyisourate (CAS: 6960-30-1) belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. 5-Hydroxyisourate is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Hydroxyisourate exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 5-hydroxyisourate has been detected, but not quantified in, several different foods, such as soybeans, common thymes, poppies, blackcurrants, black elderberries, and rapes. This could make 5-hydroxyisourate a potential biomarker for the consumption of these foods. 5-Hydroxyisourate is the product of the oxidation of uric acid by urate oxidase.

Structure

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


  Mrv1652306222023402D          

 13 14  0  0  1  0            999 V2000
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
  5 13  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0030097

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC2=NC(=O)N=C(O)[C@]2(O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1

> <INCHI_KEY>
LTQYPAVLAYVKTK-YFKPBYRVSA-N

> <FORMULA>
C5H4N4O4

> <MOLECULAR_WEIGHT>
184.111

> <EXACT_MASS>
184.023254625

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.308829455220224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5,6,8-trihydroxy-5,7-dihydro-2H-purin-2-one

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.751810728835826

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.619285996648654

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5549374977934782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.14834563168333

> <JCHEM_POLAR_SURFACE_AREA>
126.87

> <JCHEM_REFRACTIVITY>
36.4339

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5,6,8-trihydroxy-7H-purin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.864  -0.533   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       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.036  -3.604   0.000  0.00  0.00           O+0
CONECT    1    5    6    7                                                  
CONECT    2    5    8   10                                                  
CONECT    3    6    8   11                                                  
CONECT    4    7    9   12                                                  
CONECT    5    1    2    9   13                                             
CONECT    6    1    3                                                       
CONECT    7    1    4                                                       
CONECT    8    2    3                                                       
CONECT    9    4    5                                                       
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxyisouric acid	Generator
(S)-5-Hydroxyisouric acid	HMDB
5,7-Dihydro-5-hydroxy-1H-purine-2,6,8(3H)-trione	HMDB
5H-Purine-2,5,6,8-tetrol	HMDB
5-Hydroxyisourate	HMDB

Chemical Formula

C₅H₄N₄O₄

Average Molecular Weight

184.111

Monoisotopic Molecular Weight

184.023254625

IUPAC Name

(5S)-5,6,8-trihydroxy-5,7-dihydro-2H-purin-2-one

Traditional Name

(5S)-5,6,8-trihydroxy-7H-purin-2-one

CAS Registry Number

151359-24-9

SMILES

OC1=NC2=NC(=O)N=C(O)[C@]2(O)N1

InChI Identifier

InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1

InChI Key

LTQYPAVLAYVKTK-YFKPBYRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
Purinone
Alpha-amino acid or derivatives
Alkaloid or derivatives
Ureide
Pyrimidone
N-acyl urea
Pyrimidine
1,3-diazinane
3-imidazoline
Dicarboximide
Urea
Carbonic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Carboxylic acid amidine
Amidine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	10.6 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.87 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.43 m³·mol⁻¹	ChemAxon
Polarizability	14.31 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-2H]-	168.253	30932474
DeepCCS	[M+Na]+	142.99	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.78 minutes	32390414
Predicted by Siyang on May 30, 2022	10.573 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.6 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyisourate	O[C@@]12NC(=O)NC1=NC(=O)NC2=O	3914.3	Standard polar	33892256
5-Hydroxyisourate	O[C@@]12NC(=O)NC1=NC(=O)NC2=O	1887.2	Standard non polar	33892256
5-Hydroxyisourate	O[C@@]12NC(=O)NC1=NC(=O)NC2=O	2259.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyisourate,1TMS,isomer #1	C[Si](C)(C)O[C@@]12NC(=O)NC1=NC(=O)NC2=O	2176.3	Semi standard non polar	33892256
5-Hydroxyisourate,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2=NC(=O)NC(=O)[C@@]21O	2204.6	Semi standard non polar	33892256
5-Hydroxyisourate,1TMS,isomer #3	C[Si](C)(C)N1C(=O)N[C@@]2(O)C(=O)NC(=O)N=C12	2144.7	Semi standard non polar	33892256
5-Hydroxyisourate,1TMS,isomer #4	C[Si](C)(C)N1C(=O)N=C2NC(=O)N[C@@]2(O)C1=O	2151.3	Semi standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #1	C[Si](C)(C)O[C@]12C(=O)NC(=O)N=C1NC(=O)N2[Si](C)(C)C	2163.5	Semi standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #1	C[Si](C)(C)O[C@]12C(=O)NC(=O)N=C1NC(=O)N2[Si](C)(C)C	1992.6	Standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #2	C[Si](C)(C)O[C@@]12NC(=O)N([Si](C)(C)C)C1=NC(=O)NC2=O	2175.0	Semi standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #2	C[Si](C)(C)O[C@@]12NC(=O)N([Si](C)(C)C)C1=NC(=O)NC2=O	1919.5	Standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #3	C[Si](C)(C)O[C@@]12NC(=O)NC1=NC(=O)N([Si](C)(C)C)C2=O	2133.7	Semi standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #3	C[Si](C)(C)O[C@@]12NC(=O)NC1=NC(=O)N([Si](C)(C)C)C2=O	1924.9	Standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #4	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@@]2(O)C(=O)NC(=O)N=C12	2046.6	Semi standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #4	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@@]2(O)C(=O)NC(=O)N=C12	1986.1	Standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #5	C[Si](C)(C)N1C(=O)N=C2NC(=O)N([Si](C)(C)C)[C@@]2(O)C1=O	2090.6	Semi standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #5	C[Si](C)(C)N1C(=O)N=C2NC(=O)N([Si](C)(C)C)[C@@]2(O)C1=O	2035.1	Standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #6	C[Si](C)(C)N1C(=O)N=C2N([Si](C)(C)C)C(=O)N[C@@]2(O)C1=O	2077.6	Semi standard non polar	33892256
5-Hydroxyisourate,2TMS,isomer #6	C[Si](C)(C)N1C(=O)N=C2N([Si](C)(C)C)C(=O)N[C@@]2(O)C1=O	1961.7	Standard non polar	33892256
5-Hydroxyisourate,3TMS,isomer #1	C[Si](C)(C)O[C@]12C(=O)N([Si](C)(C)C)C(=O)N=C1NC(=O)N2[Si](C)(C)C	2094.7	Semi standard non polar	33892256
5-Hydroxyisourate,3TMS,isomer #1	C[Si](C)(C)O[C@]12C(=O)N([Si](C)(C)C)C(=O)N=C1NC(=O)N2[Si](C)(C)C	2058.7	Standard non polar	33892256
5-Hydroxyisourate,3TMS,isomer #2	C[Si](C)(C)O[C@]12C(=O)NC(=O)N=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2066.4	Semi standard non polar	33892256
5-Hydroxyisourate,3TMS,isomer #2	C[Si](C)(C)O[C@]12C(=O)NC(=O)N=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2026.1	Standard non polar	33892256
5-Hydroxyisourate,3TMS,isomer #3	C[Si](C)(C)O[C@@]12NC(=O)N([Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C2=O	2113.2	Semi standard non polar	33892256
5-Hydroxyisourate,3TMS,isomer #3	C[Si](C)(C)O[C@@]12NC(=O)N([Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C2=O	2029.6	Standard non polar	33892256
5-Hydroxyisourate,3TMS,isomer #4	C[Si](C)(C)N1C(=O)N=C2N([Si](C)(C)C)C(=O)N([Si](C)(C)C)[C@@]2(O)C1=O	1913.8	Semi standard non polar	33892256
5-Hydroxyisourate,3TMS,isomer #4	C[Si](C)(C)N1C(=O)N=C2N([Si](C)(C)C)C(=O)N([Si](C)(C)C)[C@@]2(O)C1=O	2014.8	Standard non polar	33892256
5-Hydroxyisourate,4TMS,isomer #1	C[Si](C)(C)O[C@]12C(=O)N([Si](C)(C)C)C(=O)N=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	1965.0	Semi standard non polar	33892256
5-Hydroxyisourate,4TMS,isomer #1	C[Si](C)(C)O[C@]12C(=O)N([Si](C)(C)C)C(=O)N=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2062.3	Standard non polar	33892256
5-Hydroxyisourate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]12NC(=O)NC1=NC(=O)NC2=O	2334.0	Semi standard non polar	33892256
5-Hydroxyisourate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2=NC(=O)NC(=O)[C@@]21O	2442.3	Semi standard non polar	33892256
5-Hydroxyisourate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N[C@@]2(O)C(=O)NC(=O)N=C12	2375.3	Semi standard non polar	33892256
5-Hydroxyisourate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N=C2NC(=O)N[C@@]2(O)C1=O	2316.2	Semi standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]12C(=O)NC(=O)N=C1NC(=O)N2[Si](C)(C)C(C)(C)C	2542.0	Semi standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]12C(=O)NC(=O)N=C1NC(=O)N2[Si](C)(C)C(C)(C)C	2432.4	Standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@]12NC(=O)N([Si](C)(C)C(C)(C)C)C1=NC(=O)NC2=O	2547.0	Semi standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@]12NC(=O)N([Si](C)(C)C(C)(C)C)C1=NC(=O)NC2=O	2348.2	Standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@]12NC(=O)NC1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2456.4	Semi standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@]12NC(=O)NC1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2364.2	Standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@@]2(O)C(=O)NC(=O)N=C12	2459.4	Semi standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@@]2(O)C(=O)NC(=O)N=C12	2422.7	Standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=O)N=C2NC(=O)N([Si](C)(C)C(C)(C)C)[C@@]2(O)C1=O	2500.1	Semi standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(=O)N=C2NC(=O)N([Si](C)(C)C(C)(C)C)[C@@]2(O)C1=O	2474.1	Standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)N=C2N([Si](C)(C)C(C)(C)C)C(=O)N[C@@]2(O)C1=O	2508.9	Semi standard non polar	33892256
5-Hydroxyisourate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)N=C2N([Si](C)(C)C(C)(C)C)C(=O)N[C@@]2(O)C1=O	2373.1	Standard non polar	33892256
5-Hydroxyisourate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]12C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N=C1NC(=O)N2[Si](C)(C)C(C)(C)C	2649.2	Semi standard non polar	33892256
5-Hydroxyisourate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]12C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N=C1NC(=O)N2[Si](C)(C)C(C)(C)C	2664.7	Standard non polar	33892256
5-Hydroxyisourate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]12C(=O)NC(=O)N=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2642.3	Semi standard non polar	33892256
5-Hydroxyisourate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]12C(=O)NC(=O)N=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2660.0	Standard non polar	33892256
5-Hydroxyisourate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@]12NC(=O)N([Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2665.9	Semi standard non polar	33892256
5-Hydroxyisourate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@]12NC(=O)N([Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C2=O	2619.3	Standard non polar	33892256
5-Hydroxyisourate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N=C2N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[C@@]2(O)C1=O	2546.1	Semi standard non polar	33892256
5-Hydroxyisourate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N=C2N([Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[C@@]2(O)C1=O	2619.7	Standard non polar	33892256
5-Hydroxyisourate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]12C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2754.2	Semi standard non polar	33892256
5-Hydroxyisourate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]12C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2845.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyisourate 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 - 5-Hydroxyisourate 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 10V, Positive-QTOF	splash10-000i-0900000000-328b63432fd0a39eb0e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 20V, Positive-QTOF	splash10-000i-0900000000-4a932f6bd3d7cb44cda6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 40V, Positive-QTOF	splash10-00kf-9400000000-54d06916085174c7255d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 10V, Negative-QTOF	splash10-001i-0900000000-e57f31b0eb96d36850fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 20V, Negative-QTOF	splash10-01q9-1900000000-cf516e4e59e840101327	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyisourate 40V, Negative-QTOF	splash10-0006-9400000000-713a9fe71f0f504af497	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB001616

KNApSAcK ID

C00007531

Chemspider ID

Not Available

KEGG Compound ID

C11821

BioCyc ID

5-HYDROXYISOURATE

BiGG ID

Not Available

Wikipedia Link

5-Hydroxyisourate

METLIN ID

Not Available

PubChem Compound

101957720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

C11821

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .

Showing metabocard for 5-Hydroxyisourate (HMDB0030097)

MOL for HMDB0030097 (5-Hydroxyisourate)

3D MOL for HMDB0030097 (5-Hydroxyisourate)

3D SDF for HMDB0030097 (5-Hydroxyisourate)

3D-SDF for HMDB0030097 (5-Hydroxyisourate)

PDB for HMDB0030097 (5-Hydroxyisourate)

3D PDB for HMDB0030097 (5-Hydroxyisourate)

SMILES for HMDB0030097 (5-Hydroxyisourate)

INCHI for HMDB0030097 (5-Hydroxyisourate)

Structure for HMDB0030097 (5-Hydroxyisourate)

3D Structure for HMDB0030097 (5-Hydroxyisourate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra