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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 16:55:22 UTC

Update Date

2022-09-22 18:34:18 UTC

HMDB ID

HMDB0004328

Secondary Accession Numbers

HMDB04328

Metabolite Identification

Common Name

Temurin

Description

Temurin is a methyl derivative of uric acid, found occasionally in human urine. Temurin is one of the purine components in urinary calculi. Methylated purines originate from the metabolism of methylxanthines (caffeine, theophylline and theobromine). Methyluric acids are indistinguishable from uric acid by simple methods routinely used in clinical laboratories, requiring the use of high-performance liquid chromatography (HPLC). Purine derivatives in urinary calculi could be considered markers of abnormal purine metabolism. The content of a purine derivative in stone depends on its average urinary excretion in the general population, similarity to the chemical structure of uric acid, and content of the latter in stone. This suggests that purines in stones represent a solid solution with uric acid as solvent. It is also plausible that methylxanthines, ubiquitous components of the diet and drugs, are involved in the pathogenesis of urolithiasis. (PMID: 11712316 , 15833286 , 3506820 , 15013152 ).

Structure

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


  Mrv0541 02231219562D          

 16 17  0  0  0  0            999 V2000
   21.9082  -13.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -11.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -14.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6017  -14.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6017  -12.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -14.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -13.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -13.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832  -13.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -12.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581  -14.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581  -11.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -15.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -12.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004328

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

> <INCHI_KEY>
QGDOQULISIQFHQ-UHFFFAOYSA-N

> <FORMULA>
C9H12N4O3

> <MOLECULAR_WEIGHT>
224.2166

> <EXACT_MASS>
224.09094027

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.820241792559315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.649488673

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381215999159228

> <JCHEM_POLAR_SURFACE_AREA>
64.17

> <JCHEM_REFRACTIVITY>
65.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      40.895 -25.079   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.666 -21.999   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.998 -26.619   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      38.457 -26.319   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      38.457 -23.840   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      35.666 -26.619   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      34.332 -24.309   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      36.999 -25.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.999 -24.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.355 -25.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.666 -23.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.332 -25.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.935 -27.783   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.935 -22.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.666 -28.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.998 -23.539   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    8   10   13                                                  
CONECT    5    9   10   14                                                  
CONECT    6    8   12   15                                                  
CONECT    7   11   12   16                                                  
CONECT    8    4    6    9                                                  
CONECT    9    5    8   11                                                  
CONECT   10    1    4    5                                                  
CONECT   11    2    7    9                                                  
CONECT   12    3    6    7                                                  
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0004328
HETATM    1  C1  UNL     1       3.221  -1.617  -0.164  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.889  -1.040  -0.105  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.741   0.290   0.027  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.762   1.008   0.097  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.474   0.787   0.078  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.629  -0.073  -0.006  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.439  -1.397  -0.137  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.554  -2.315  -0.226  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.833  -1.852  -0.184  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.053  -3.106  -0.308  1.00  0.00           O  
HETATM   11  N3  UNL     1      -1.707   0.727   0.075  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.072   0.237   0.028  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.295   2.013   0.202  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.054   3.008   0.301  1.00  0.00           O  
HETATM   15  N4  UNL     1       0.042   2.045   0.203  1.00  0.00           N  
HETATM   16  C9  UNL     1       0.859   3.251   0.321  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.237  -2.448   0.589  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.372  -1.984  -1.197  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.011  -0.898   0.077  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.316  -2.033  -0.952  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.945  -2.573   0.785  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.146  -3.300  -0.607  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.419   0.089  -1.024  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.720   1.088   0.397  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.281  -0.591   0.700  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.268   3.959   0.973  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.974   3.675  -0.713  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.838   3.047   0.769  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    9
CONECT    3    4    4    5
CONECT    5    6    6   15
CONECT    6    7   11
CONECT    7    8    9
CONECT    8   20   21   22
CONECT    9   10   10
CONECT   11   12   13
CONECT   12   23   24   25
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   26   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ba 2750	ChEBI
TeaCrine	ChEBI
Temorine	ChEBI
Tetramethyl uric acid	ChEBI
Tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione	ChEBI
Tetramethyluric acid	ChEBI
Theacrine	ChEBI
Tetramethyl urate	Generator
Tetramethylate	Generator
Tetramethylic acid	Generator
1,3,7,9-Tetramethyluric acid	MeSH
1379-Tetramethyluric acid	ChEMBL, HMDB
1379-Tetramethylate	Generator, HMDB
1379-Tetramethylic acid	Generator, HMDB
1,3,7, 9-Tetramethyluric acid	HMDB
1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione	HMDB
1,3,7,9-Tetramethylate	Generator
1,3,7,9-Tetramethylic acid	Generator

Chemical Formula

C₉H₁₂N₄O₃

Average Molecular Weight

224.2166

Monoisotopic Molecular Weight

224.09094027

IUPAC Name

tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

Traditional Name

tetramethyluric acid

CAS Registry Number

2309-49-1

SMILES

CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O

InChI Identifier

InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

InChI Key

QGDOQULISIQFHQ-UHFFFAOYSA-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
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-12505 )

Ontology

Not Available

Ingestion (HMDB: HMDB0004328)

Source

Endogenous

Endogenous (HMDB: HMDB0004328)

Plant

Plant (HMDB: HMDB0004328)

Exogenous

Food

Food (HMDB: HMDB0004328)

Animal origin

Poultry

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)

Tea

Herb and spice

Oilseed crop

Cupuaçu (FooDB: FOOD00774)

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	25 mg/mL at 20 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	58 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-0.65	ChemAxon
logS	-0.59	ALOGPS
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.17 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.22 m³·mol⁻¹	ChemAxon
Polarizability	21.82 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]+	150.535	31661259
DarkChem	[M-H]-	148.691	31661259
DeepCCS	[M+H]+	149.196	30932474
DeepCCS	[M-H]-	146.801	30932474
DeepCCS	[M-2H]-	180.126	30932474
DeepCCS	[M+Na]+	155.151	30932474
AllCCS	[M+H]+	146.6	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	149.6	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.2	32859911

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.	2.67 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2233 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1543.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	282.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	364.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	819.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	418.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1177.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	430.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	313.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	71.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Temurin	CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O	2193.3	Standard polar	33892256
Temurin	CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O	2169.2	Standard non polar	33892256
Temurin	CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O	1867.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Temurin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1910000000-620bbdc27e2d2ab3fa6f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temurin 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 - Temurin 10V, Positive-QTOF	splash10-004i-0090000000-8e9f489ece941b1ce61c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 20V, Positive-QTOF	splash10-016r-0950000000-342e6c57156137ef747d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 40V, Positive-QTOF	splash10-03di-2900000000-76be8ee71d5baf16b79c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 10V, Negative-QTOF	splash10-00di-0190000000-8ba7d307c874a65578f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 20V, Negative-QTOF	splash10-00di-0490000000-0fcaaaabdf4b0807a3ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 40V, Negative-QTOF	splash10-0aor-3900000000-40d235f6bb5475c84b8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 10V, Positive-QTOF	splash10-004i-0090000000-e02bcb3c0c3edf199294	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 20V, Positive-QTOF	splash10-004i-0390000000-a1803341d3d60eeb3370	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 40V, Positive-QTOF	splash10-03di-2900000000-8259fb7d643d26f28bec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 10V, Negative-QTOF	splash10-00di-0090000000-579c7f6492ff0d502c20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 20V, Negative-QTOF	splash10-014i-0910000000-ff3114d0e44ee51de61d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temurin 40V, Negative-QTOF	splash10-0670-1900000000-526309eb3fb97359b08e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	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

FDB015351

KNApSAcK ID

C00034312

Chemspider ID

67862

KEGG Compound ID

Not Available

BioCyc ID

CPD-12505

BiGG ID

Not Available

Wikipedia Link

Theacrine

METLIN ID

Not Available

PubChem Compound

75324

PDB ID

Not Available

ChEBI ID

139388

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

Morris GS, Simmonds HA, Davies PM: Use of biological fluids for the rapid diagnosis of potentially lethal inherited disorders of human purine and pyrimidine metabolism. Biomed Chromatogr. 1986 Jun;1(3):109-18. [PubMed:3506820 ]
Safranow K, Machoy Z: Simultaneous determination of 16 purine derivatives in urinary calculi by gradient reversed-phase high-performance liquid chromatography with UV detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 May 25;819(2):229-35. [PubMed:15833286 ]
Safranow K: [Identification and quantitation of purine derivatives in urinary calculi as markers of abnormal purine metabolism by using high-performance liquid chromatography (HPLC)]. Ann Acad Med Stetin. 2000;46:35-49. [PubMed:11712316 ]
Caubet MS, Comte B, Brazier JL: Determination of urinary 13C-caffeine metabolites by liquid chromatography-mass spectrometry: the use of metabolic ratios to assess CYP1A2 activity. J Pharm Biomed Anal. 2004 Feb 4;34(2):379-89. [PubMed:15013152 ]

Showing metabocard for Temurin (HMDB0004328)

MOL for HMDB0004328 (Temurin)

3D MOL for HMDB0004328 (Temurin)

3D SDF for HMDB0004328 (Temurin)

3D-SDF for HMDB0004328 (Temurin)

PDB for HMDB0004328 (Temurin)

3D PDB for HMDB0004328 (Temurin)

SMILES for HMDB0004328 (Temurin)

INCHI for HMDB0004328 (Temurin)

Structure for HMDB0004328 (Temurin)

3D Structure for HMDB0004328 (Temurin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra