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Showing metabocard for Fluoroacetaldehyde (HMDB0252367)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:15:10 UTC
Update Date2021-09-26 23:04:53 UTC
HMDB IDHMDB0252367
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluoroacetaldehyde
Descriptionfluoroacetaldehyde belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Based on a literature review a small amount of articles have been published on fluoroacetaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluoroacetaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluoroacetaldehyde 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252367 (Fluoroacetaldehyde)


  Mrv1652309112112152D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for HMDB0252367 (Fluoroacetaldehyde)

HMDB0252367
     RDKit          3D
Fluoroacetaldehyde
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3886   -0.7297    0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -0.1435   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.0671   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    1.1522    0.8019 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    0.1929   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.8418    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.3028   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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3D SDF for HMDB0252367 (Fluoroacetaldehyde)


  Mrv1652309112112152D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252367

> <DATABASE_NAME>
hmdb

> <SMILES>
FCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2

> <INCHI_KEY>
YYDWYJJLVYDJLV-UHFFFAOYSA-N

> <FORMULA>
C2H3FO

> <MOLECULAR_WEIGHT>
62.043

> <EXACT_MASS>
62.01679288

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.563115956986369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoroacetaldehyde

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.3081182386666666

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.666627603182636

> <JCHEM_PKA_STRONGEST_BASIC>
-7.624394261924872

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
11.7284

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroacetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252367 (Fluoroacetaldehyde)

HMDB0252367
     RDKit          3D
Fluoroacetaldehyde
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3886   -0.7297    0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -0.1435   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.0671   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    1.1522    0.8019 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    0.1929   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.8418    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.3028   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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PDB for HMDB0252367 (Fluoroacetaldehyde)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    4  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0252367 (Fluoroacetaldehyde)

COMPND    HMDB0252367
HETATM    1  O1  UNL     1       1.389  -0.730   0.824  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.850  -0.144  -0.102  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.611   0.067  -0.021  1.00  0.00           C  
HETATM    4  F1  UNL     1      -0.847   1.152   0.802  1.00  0.00           F  
HETATM    5  H1  UNL     1       1.461   0.193  -0.904  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.147  -0.842   0.396  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.094   0.303  -0.994  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4    6    7
END
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SMILES for HMDB0252367 (Fluoroacetaldehyde)

FCC=O
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INCHI for HMDB0252367 (Fluoroacetaldehyde)

InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H3FO
Average Molecular Weight62.043
Monoisotopic Molecular Weight62.01679288
IUPAC Name2-fluoroacetaldehyde
Traditional Namefluoroacetaldehyde
CAS Registry NumberNot Available
SMILES
FCC=O
InChI Identifier
InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2
InChI KeyYYDWYJJLVYDJLV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.54ALOGPS
logP-0.31ChemAxon
logS0.19ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity11.73 m³·mol⁻¹ChemAxon
Polarizability4.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+120.67630932474
DeepCCS[M-H]-118.79730932474
DeepCCS[M-2H]-154.15230932474
DeepCCS[M+Na]+128.42330932474
AllCCS[M+H]+121.832859911
AllCCS[M+H-H2O]+117.332859911
AllCCS[M+NH4]+126.132859911
AllCCS[M+Na]+127.332859911
AllCCS[M-H]-141.432859911
AllCCS[M+Na-2H]-148.132859911
AllCCS[M+HCOO]-155.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FluoroacetaldehydeFCC=O646.1Standard polar33892256
FluoroacetaldehydeFCC=O375.8Standard non polar33892256
FluoroacetaldehydeFCC=O414.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fluoroacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC=CF672.6Semi standard non polar33892256
Fluoroacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC=CF613.8Standard non polar33892256
Fluoroacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC=CF777.3Standard polar33892256
Fluoroacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CF894.7Semi standard non polar33892256
Fluoroacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CF879.0Standard non polar33892256
Fluoroacetaldehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CF985.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluoroacetaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9000000000-2b0f747dfeb022c17fbd2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoroacetaldehyde 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 - Fluoroacetaldehyde 10V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetaldehyde 20V, Positive-QTOFsplash10-0006-9000000000-ce7d39fd1a00dc1c57eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetaldehyde 40V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetaldehyde 10V, Negative-QTOFsplash10-0006-9000000000-5c470739648a9ab437f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetaldehyde 20V, Negative-QTOFsplash10-014i-9000000000-292905fbf11dc3acf1402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetaldehyde 40V, Negative-QTOFsplash10-014i-9000000000-3ca895bb9396b27028732021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 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 NMR13C NMR Spectrum (1D, 300 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, 400 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, 500 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 NMR1H NMR Spectrum (1D, 600 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 NMR13C NMR Spectrum (1D, 700 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, 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID66406
KEGG Compound IDC15488
BioCyc IDCPD-12708
BiGG IDNot Available
Wikipedia LinkFluoroacetaldehyde
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID14272
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 ]