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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:36:22 UTC

Update Date

2021-09-26 22:54:04 UTC

HMDB ID

HMDB0245543

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2',3'-Dideoxy-3'-fluorouridine

Description

1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyrimidin-2-one belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review very few articles have been published on 1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyrimidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2',3'-dideoxy-3'-fluorouridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2',3'-Dideoxy-3'-fluorouridine 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

  Mrv1652306031608402D          

 16 17  0  0  0  0            999 V2000
    4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -3.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16  6  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245543

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CC1F)N1C=CC(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)

> <INCHI_KEY>
BKIUEHLYJFLWPK-UHFFFAOYSA-N

> <FORMULA>
C9H11FN2O4

> <MOLECULAR_WEIGHT>
230.195

> <EXACT_MASS>
230.070285005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.44624849222621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.2560115003333329

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.577732676136119

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.409551097775318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98349974043394

> <JCHEM_POLAR_SURFACE_AREA>
82.36

> <JCHEM_REFRACTIVITY>
49.6845

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       9.247  -4.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.342  -3.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.381  -1.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.425  -0.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.890  -1.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -6.222   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.906  -2.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.184  -5.138   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       5.136   1.425   0.000  0.00  0.00           F+0
HETATM   11  N   UNK     0       7.090  -6.383   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.811  -3.731   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.105   0.962   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.526  -7.468   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.653  -5.299   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.366  -2.485   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1   12                                                       
CONECT    3    5    8                                                       
CONECT    4    6   13                                                       
CONECT    5    3    6   10                                                  
CONECT    6    4    5   16                                                  
CONECT    7    1   11   14                                                  
CONECT    8    3   12   16                                                  
CONECT    9   11   12   15                                                  
CONECT   10    5                                                            
CONECT   11    7    9                                                       
CONECT   12    2    8    9                                                  
CONECT   13    4                                                            
CONECT   14    7                                                            
CONECT   15    9                                                            
CONECT   16    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0245543
HETATM    1  O1  UNL     1      -1.404   0.629  -2.665  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.899   0.374  -1.546  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.202   0.636  -1.333  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.796   0.386  -0.152  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.147   0.669   0.034  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.001  -0.157   0.837  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.654  -0.417   0.585  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.089  -0.155  -0.609  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.320  -0.423  -0.883  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.820  -1.644  -0.178  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.836  -1.034   0.796  1.00  0.00           C  
HETATM   12  F1  UNL     1       2.828  -1.928   1.071  1.00  0.00           F  
HETATM   13  C8  UNL     1       2.307   0.138  -0.042  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.091   1.115   0.754  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.399   2.204  -0.066  1.00  0.00           O  
HETATM   16  O4  UNL     1       1.126   0.638  -0.536  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.453   1.584   0.398  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.426  -0.379   1.806  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.018  -0.847   1.362  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.386  -0.522  -2.003  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.060  -2.235   0.327  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.434  -2.226  -0.907  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.355  -0.716   1.728  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.928  -0.240  -0.870  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.551   1.497   1.640  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.032   0.644   1.089  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.615   2.410  -0.637  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9
CONECT    9   10   16   20
CONECT   10   11   21   22
CONECT   11   12   13   23
CONECT   13   14   16   24
CONECT   14   15   25   26
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₁FN₂O₄

Average Molecular Weight

230.195

Monoisotopic Molecular Weight

230.070285005

IUPAC Name

1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyrimidin-2-one

Traditional Name

1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrimidin-2-one

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1F)N1C=CC(O)=NC1=O

InChI Identifier

InChI=1S/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)

InChI Key

BKIUEHLYJFLWPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2',3'-dideoxyribonucleosides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside
Pyrimidone
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Lactam
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Alkyl fluoride
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.92	ALOGPS
logP	-0.26	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.68 m³·mol⁻¹	ChemAxon
Polarizability	20.45 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]+	144.074	30932474
DeepCCS	[M-H]-	140.247	30932474
DeepCCS	[M-2H]-	177.632	30932474
DeepCCS	[M+Na]+	153.172	30932474
AllCCS	[M+H]+	150.7	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.5	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',3'-Dideoxy-3'-fluorouridine	OCC1OC(CC1F)N1C=CC(O)=NC1=O	3028.4	Standard polar	33892256
2',3'-Dideoxy-3'-fluorouridine	OCC1OC(CC1F)N1C=CC(O)=NC1=O	2073.3	Standard non polar	33892256
2',3'-Dideoxy-3'-fluorouridine	OCC1OC(CC1F)N1C=CC(O)=NC1=O	2141.2	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 - 2',3'-Dideoxy-3'-fluorouridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gwb-8930000000-31e11f36b09c39e1b7d5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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',3'-Dideoxy-3'-fluorouridine 10V, Positive-QTOF	splash10-03di-0900000000-c466aa68c65311c8eb78	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 20V, Positive-QTOF	splash10-03di-5900000000-a06f6e8e81c383b566f0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 40V, Positive-QTOF	splash10-01xc-9200000000-9f2acee4df7a4e6574e6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 10V, Negative-QTOF	splash10-005l-3960000000-7dc5d8bf672031c593a1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 20V, Negative-QTOF	splash10-01p6-8930000000-66289ebba7e1fceb02cd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 40V, Negative-QTOF	splash10-0006-9000000000-4af641a9cb8ea803a8a9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 10V, Positive-QTOF	splash10-03di-2920000000-a6142ecf350de60a87a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 20V, Positive-QTOF	splash10-03k9-9500000000-f8e7fb5863e985a7d377	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 40V, Positive-QTOF	splash10-03dl-9400000000-6b93a965409a1337d20b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 10V, Negative-QTOF	splash10-01t9-1690000000-802baa31ce468fee2049	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 20V, Negative-QTOF	splash10-03y3-5900000000-86c4f4b7e57e7c82a8db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxy-3'-fluorouridine 40V, Negative-QTOF	splash10-00kf-9300000000-b59952232a9411fb0170	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

3084094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3859105

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',3'-Dideoxy-3'-fluorouridine (HMDB0245543)

MOL for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

3D MOL for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

3D SDF for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

3D-SDF for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

PDB for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

3D PDB for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

SMILES for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

INCHI for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

Structure for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

3D Structure for HMDB0245543 (2',3'-Dideoxy-3'-fluorouridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra