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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:15:03 UTC

Update Date

2021-09-26 22:55:07 UTC

HMDB ID

HMDB0246215

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-

Description

Tegafur, also known as atillon, belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Tegafur is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Tegafur. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4(1h,3h)-pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 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

 
  Mrv1652303121904042D          

 14 15  0  0  0  0            999 V2000
   22.3484  -17.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6883  -16.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1008  -18.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0284  -17.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2758  -18.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734  -16.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8746  -17.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734  -16.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171  -16.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8746  -18.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9159  -15.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171  -16.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3183  -15.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9159  -14.8502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246215

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CN(C2CCCO2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)

> <INCHI_KEY>
WFWLQNSHRPWKFK-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O3

> <MOLECULAR_WEIGHT>
200.169

> <EXACT_MASS>
200.059720321

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.424984908438482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-(oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.023826538333333702

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078830885976586

> <JCHEM_PKA_STRONGEST_BASIC>
-4.251792191433699

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
44.501400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegafur

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-MAR-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAR-19         0                                  
HETATM    1  C   UNK     0      41.717 -32.340   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      40.485 -31.493   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      41.255 -33.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.253 -32.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.715 -33.803   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      43.257 -31.493   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      44.566 -32.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.257 -29.953   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      45.952 -31.493   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      44.566 -33.803   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      44.643 -29.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.952 -30.030   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      47.261 -29.260   0.000  0.00  0.00           O+0
HETATM   14  F   UNK     0      44.643 -27.720   0.000  0.00  0.00           F+0
CONECT    1    2    3    6                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
CONECT    6    7    8    1                                                  
CONECT    7    6    9   10                                                  
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    7                                                            
CONECT   11    8   12   14                                                  
CONECT   12    9   13   11                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Atillon	Kegg
1-(2-Tetrahydrofuryl)-5-fluorouracil	MeSH
Uftoral	MeSH
Fluorofur	MeSH
N1-(2'-Tetrahydrofuryl)-5-fluorouracil	MeSH
Futraful	MeSH
Sunfural S	MeSH
1-(Tetrahydro-2-furanyl)-5-fluorouracil	MeSH
Utefos	MeSH
5-Fluoro-1-(tetrahydro-2-furanyl)-2,4-pyrimidinedione	MeSH
Ftorafur	MeSH
Florafur	MeSH

Chemical Formula

C₈H₉FN₂O₃

Average Molecular Weight

200.169

Monoisotopic Molecular Weight

200.059720321

IUPAC Name

5-fluoro-1-(oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

tegafur

CAS Registry Number

Not Available

SMILES

FC1=CN(C2CCCO2)C(=O)NC1=O

InChI Identifier

InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)

InChI Key

WFWLQNSHRPWKFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Halopyrimidines

Alternative Parents

Substituents

Halopyrimidine
Pyrimidone
Aryl fluoride
Aryl halide
Hydropyrimidine
Tetrahydrofuran
Vinylogous amide
Heteroaromatic compound
Urea
Lactam
Azacycle
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidines (CHEBI:32188 )
organohalogen compound (CHEBI:32188 )

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	-0.09	ALOGPS
logP	0.024	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.5 m³·mol⁻¹	ChemAxon
Polarizability	17.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	137.573	30932474
DeepCCS	[M-H]-	133.741	30932474
DeepCCS	[M-2H]-	171.418	30932474
DeepCCS	[M+Na]+	146.957	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.2	32859911
AllCCS	[M+NH4]+	146.4	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	140.8	32859911
AllCCS	[M+Na-2H]-	141.1	32859911
AllCCS	[M+HCOO]-	141.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-	FC1=CN(C2CCCO2)C(=O)NC1=O	2337.6	Standard polar	33892256
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-	FC1=CN(C2CCCO2)C(=O)NC1=O	1603.3	Standard non polar	33892256
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-	FC1=CN(C2CCCO2)C(=O)NC1=O	1835.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C(F)=CN(C2CCCO2)C1=O	1811.3	Semi standard non polar	33892256
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C(F)=CN(C2CCCO2)C1=O	1455.6	Standard non polar	33892256
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C(F)=CN(C2CCCO2)C1=O	2298.6	Standard polar	33892256
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CCCO2)C1=O	2017.4	Semi standard non polar	33892256
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CCCO2)C1=O	1659.1	Standard non polar	33892256
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CCCO2)C1=O	2390.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- EI-B (Non-derivatized)	splash10-00di-9010000000-09f17e43065fd7cafc97	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- CI-B (Non-derivatized)	splash10-0089-6900000000-0edac06a6aa07cfd4b9f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- CI-B (Non-derivatized)	splash10-0udi-2190000000-6638249408dce3b6c1ee	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- CI-B (Non-derivatized)	splash10-014i-0090000000-dc47df1bb362c454d07d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-8900000000-e49614f77c1ff16cc175	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 35V, Positive-QTOF	splash10-023r-6900000000-188214f26a1d69ed533a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 10V, Positive-QTOF	splash10-001i-0900000000-47ca8a935d89153a5208	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 20V, Positive-QTOF	splash10-001i-2900000000-dd4508f1cfd9f5e41985	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 40V, Positive-QTOF	splash10-03di-9300000000-cf6a12090561a84535cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 10V, Negative-QTOF	splash10-0zfv-3900000000-540b2f444a8582b4b2b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 20V, Negative-QTOF	splash10-003s-3900000000-719cd08b446e321daa4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 40V, Negative-QTOF	splash10-0006-9100000000-0b2c9c62c17aafd3f041	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 10V, Positive-QTOF	splash10-0fk9-9100000000-a6c03573064f47986545	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 20V, Positive-QTOF	splash10-0fl3-9310000000-3a526507aebf2916c0ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 40V, Positive-QTOF	splash10-03di-9400000000-8d25616295ea8c4d4076	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 10V, Negative-QTOF	splash10-0002-0900000000-3c6d5eb6120100ac538d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 20V, Negative-QTOF	splash10-0007-9600000000-dcbdad1ff740f61bef21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 40V, Negative-QTOF	splash10-0006-9000000000-076a20100044fff1134a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

DB09256

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5193

KEGG Compound ID

C12673

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tegafur

METLIN ID

Not Available

PubChem Compound

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PDB ID

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ChEBI ID

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Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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References

Synthesis Reference

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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 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- (HMDB0246215)

MOL for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

3D MOL for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

3D SDF for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

3D-SDF for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

PDB for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

3D PDB for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

SMILES for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

INCHI for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

Structure for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

3D Structure for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

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