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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:05:10 UTC

Update Date

2021-09-26 22:56:32 UTC

HMDB ID

HMDB0247069

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxy-5-fluorocytosine

Description

6-Hydroxy-5-fluorocytosine 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. Based on a literature review very few articles have been published on 6-Hydroxy-5-fluorocytosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxy-5-fluorocytosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxy-5-fluorocytosine 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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄H₄FN₃O₂

Average Molecular Weight

145.093

Monoisotopic Molecular Weight

145.028754544

IUPAC Name

6-amino-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

6-amino-5-fluoro-1,3-dihydropyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

NC1=C(F)C(=O)NC(=O)N1

InChI Identifier

InChI=1S/C4H4FN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)

InChI Key

WTSJNKDJPYBJFH-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

Aminopyrimidine
Halopyrimidine
Pyrimidone
Aryl fluoride
Aryl halide
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Urea
Lactam
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary amine
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
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	-1.1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	39.11 m³·mol⁻¹	ChemAxon
Polarizability	10.87 Å³	ChemAxon
Number of Rings	1	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]+	129.54	30932474
DeepCCS	[M-H]-	126.173	30932474
DeepCCS	[M-2H]-	163.468	30932474
DeepCCS	[M+Na]+	138.45	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-5-fluorocytosine	NC1=C(F)C(=O)NC(=O)N1	2461.5	Standard polar	33892256
6-Hydroxy-5-fluorocytosine	NC1=C(F)C(=O)NC(=O)N1	1542.3	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine	NC1=C(F)C(=O)NC(=O)N1	1641.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxy-5-fluorocytosine,1TMS,isomer #1	C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]1	1580.3	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #1	C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]1	1452.0	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #1	C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]1	2259.4	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #2	C[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O	1567.8	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #2	C[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O	1506.0	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #2	C[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O	2315.0	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #3	C[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O	1614.6	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #3	C[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O	1505.8	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #3	C[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O	2378.2	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C	1570.7	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C	1531.7	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C	2021.3	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #2	C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C	1705.3	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #2	C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C	1549.4	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #2	C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C	2027.5	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #3	C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1	1682.8	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #3	C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1	1530.9	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #3	C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1	2054.0	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #4	C[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C)C1=O	1753.5	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #4	C[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C)C1=O	1612.0	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #4	C[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C)C1=O	2282.3	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C	1740.1	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C	1677.9	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C	1817.1	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #2	C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	1659.4	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #2	C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	1653.7	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #2	C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	1843.7	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #3	C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	1905.2	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #3	C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	1610.0	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #3	C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	1932.5	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,4TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	1920.8	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,4TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	1811.8	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,4TMS,isomer #1	C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	1752.6	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]1	1856.7	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]1	1617.1	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]1	2336.0	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O	1830.8	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O	1688.4	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O	2403.2	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O	1903.6	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O	1667.2	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O	2415.7	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2062.9	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C	1957.3	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2156.2	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	2126.5	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	1870.9	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	2193.3	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	2079.7	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	1853.0	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	2213.4	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2077.4	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	1976.1	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2394.8	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2325.8	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2341.6	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2168.0	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2269.5	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2311.2	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2181.6	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2372.2	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2161.6	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2248.2	Standard polar	33892256
6-Hydroxy-5-fluorocytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2589.5	Semi standard non polar	33892256
6-Hydroxy-5-fluorocytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2589.4	Standard non polar	33892256
6-Hydroxy-5-fluorocytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2220.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5-fluorocytosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3900000000-a8145309ad5e28dd8fdb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxy-5-fluorocytosine 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 - 6-Hydroxy-5-fluorocytosine 10V, Positive-QTOF	splash10-0002-0900000000-fe8e045c8d99c7648dd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 20V, Positive-QTOF	splash10-0002-1900000000-d639ac91d0236df23a0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 40V, Positive-QTOF	splash10-0aor-9000000000-68bfd0c71ea164af0f6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 10V, Negative-QTOF	splash10-0006-1900000000-a11e6e422ff2f5f02cff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 20V, Negative-QTOF	splash10-0006-9200000000-667ee9bc119a5ed50266	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 40V, Negative-QTOF	splash10-0006-9000000000-16d7c771f9c36fd94729	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

23978431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13166059

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 6-Hydroxy-5-fluorocytosine (HMDB0247069)

MOL for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

3D MOL for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

3D SDF for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

3D-SDF for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

PDB for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

3D PDB for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

SMILES for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

INCHI for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

Structure for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

3D Structure for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra