Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:46:51 UTC
Update Date2021-09-26 22:56:03 UTC
HMDB IDHMDB0246767
Secondary Accession NumbersNone
Metabolite Identification
Common NameCytochlor
Description5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cytochlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cytochlor 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
Thumb
SynonymsNot Available
Chemical FormulaC9H12ClN3O4
Average Molecular Weight261.66
Monoisotopic Molecular Weight261.0516336
IUPAC Name4-amino-5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
Traditional Name4-amino-5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CAS Registry NumberNot Available
SMILES
NC1=NC(=O)N(C=C1Cl)C1CC(O)C(CO)O1
InChI Identifier
InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)
InChI KeyNGGRGTWYSXYVDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleosides
Sub ClassPyrimidine 2'-deoxyribonucleosides
Direct ParentPyrimidine 2'-deoxyribonucleosides
Alternative Parents
Substituents
  • Pyrimidine 2'-deoxyribonucleoside
  • Aminopyrimidine
  • Halopyrimidine
  • Pyrimidone
  • Aryl chloride
  • Aryl halide
  • Hydropyrimidine
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Oxolane
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Primary amine
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.2ALOGPS
logP-1.2ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)13.89ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.83 m³·mol⁻¹ChemAxon
Polarizability24.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.24430932474
DeepCCS[M-H]-152.88630932474
DeepCCS[M-2H]-186.54830932474
DeepCCS[M+Na]+161.57330932474
AllCCS[M+H]+156.932859911
AllCCS[M+H-H2O]+153.232859911
AllCCS[M+NH4]+160.232859911
AllCCS[M+Na]+161.232859911
AllCCS[M-H]-154.332859911
AllCCS[M+Na-2H]-154.532859911
AllCCS[M+HCOO]-154.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CytochlorNC1=NC(=O)N(C=C1Cl)C1CC(O)C(CO)O13638.5Standard polar33892256
CytochlorNC1=NC(=O)N(C=C1Cl)C1CC(O)C(CO)O13638.3Standard polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cytochlor,1TMS,isomer #1C[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO2382.4Semi standard non polar33892256
Cytochlor,1TMS,isomer #1C[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO2347.3Standard non polar33892256
Cytochlor,1TMS,isomer #1C[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO3795.9Standard polar33892256
Cytochlor,1TMS,isomer #2C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O2367.8Semi standard non polar33892256
Cytochlor,1TMS,isomer #2C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O2371.3Standard non polar33892256
Cytochlor,1TMS,isomer #2C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O3801.9Standard polar33892256
Cytochlor,1TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl2467.7Semi standard non polar33892256
Cytochlor,1TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl2410.8Standard non polar33892256
Cytochlor,1TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl3974.9Standard polar33892256
Cytochlor,2TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C2375.3Semi standard non polar33892256
Cytochlor,2TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C2400.9Standard non polar33892256
Cytochlor,2TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C3331.6Standard polar33892256
Cytochlor,2TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO)O2)C=C1Cl2444.0Semi standard non polar33892256
Cytochlor,2TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO)O2)C=C1Cl2418.1Standard non polar33892256
Cytochlor,2TMS,isomer #2C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO)O2)C=C1Cl3352.8Standard polar33892256
Cytochlor,2TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C)O2)C=C1Cl2444.0Semi standard non polar33892256
Cytochlor,2TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C)O2)C=C1Cl2452.4Standard non polar33892256
Cytochlor,2TMS,isomer #3C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C)O2)C=C1Cl3387.7Standard polar33892256
Cytochlor,2TMS,isomer #4C[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C2449.0Semi standard non polar33892256
Cytochlor,2TMS,isomer #4C[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C2557.5Standard non polar33892256
Cytochlor,2TMS,isomer #4C[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C3545.0Standard polar33892256
Cytochlor,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1Cl2423.0Semi standard non polar33892256
Cytochlor,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1Cl2467.0Standard non polar33892256
Cytochlor,3TMS,isomer #1C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1Cl2926.9Standard polar33892256
Cytochlor,3TMS,isomer #2C[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO2422.9Semi standard non polar33892256
Cytochlor,3TMS,isomer #2C[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO2575.7Standard non polar33892256
Cytochlor,3TMS,isomer #2C[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO3013.4Standard polar33892256
Cytochlor,3TMS,isomer #3C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O2420.3Semi standard non polar33892256
Cytochlor,3TMS,isomer #3C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O2607.4Standard non polar33892256
Cytochlor,3TMS,isomer #3C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O3049.1Standard polar33892256
Cytochlor,4TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C2434.6Semi standard non polar33892256
Cytochlor,4TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C2590.6Standard non polar33892256
Cytochlor,4TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C2681.0Standard polar33892256
Cytochlor,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO2625.0Semi standard non polar33892256
Cytochlor,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO2575.0Standard non polar33892256
Cytochlor,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO3800.0Standard polar33892256
Cytochlor,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O2621.8Semi standard non polar33892256
Cytochlor,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O2597.0Standard non polar33892256
Cytochlor,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O3828.7Standard polar33892256
Cytochlor,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl2710.6Semi standard non polar33892256
Cytochlor,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl2648.0Standard non polar33892256
Cytochlor,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl3830.7Standard polar33892256
Cytochlor,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C(C)(C)C2820.7Semi standard non polar33892256
Cytochlor,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C(C)(C)C2861.5Standard non polar33892256
Cytochlor,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C(C)(C)C3370.8Standard polar33892256
Cytochlor,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C=C1Cl2867.4Semi standard non polar33892256
Cytochlor,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C=C1Cl2885.1Standard non polar33892256
Cytochlor,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C=C1Cl3350.0Standard polar33892256
Cytochlor,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl2878.9Semi standard non polar33892256
Cytochlor,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl2913.7Standard non polar33892256
Cytochlor,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl3393.0Standard polar33892256
Cytochlor,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C(C)(C)C2897.6Semi standard non polar33892256
Cytochlor,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C(C)(C)C3006.2Standard non polar33892256
Cytochlor,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C(C)(C)C3420.0Standard polar33892256
Cytochlor,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl3073.4Semi standard non polar33892256
Cytochlor,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl3106.7Standard non polar33892256
Cytochlor,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl3158.3Standard polar33892256
Cytochlor,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO3088.1Semi standard non polar33892256
Cytochlor,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO3203.8Standard non polar33892256
Cytochlor,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO3170.3Standard polar33892256
Cytochlor,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O3085.5Semi standard non polar33892256
Cytochlor,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O3245.0Standard non polar33892256
Cytochlor,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O3206.2Standard polar33892256
Cytochlor,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C3274.8Semi standard non polar33892256
Cytochlor,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C3372.6Standard non polar33892256
Cytochlor,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C3034.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cytochlor GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9130000000-8051d1147e8fe9812e352021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytochlor GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytochlor GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytochlor 10V, Positive-QTOFsplash10-0002-0910000000-f49842c6b2a041dbaca72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytochlor 20V, Positive-QTOFsplash10-0002-1900000000-8f1fd3fc19887c73dd0c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytochlor 40V, Positive-QTOFsplash10-0002-2900000000-0373c367fd124fab50592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytochlor 10V, Negative-QTOFsplash10-03k9-0590000000-9e92ef6c76566f9f5e532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytochlor 20V, Negative-QTOFsplash10-00r6-3930000000-cbbf1eed4c33405a98702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytochlor 40V, Negative-QTOFsplash10-0006-9300000000-4c9c4c20f66b5f1e9c142021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID301837
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound340558
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]