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Showing metabocard for Pyruvohydroximoyl chloride (HMDB0250117)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:05:28 UTC
Update Date2021-09-26 23:01:23 UTC
HMDB IDHMDB0250117
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyruvohydroximoyl chloride
DescriptionPyruvohydroximoyl chloride belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. Based on a literature review a significant number of articles have been published on Pyruvohydroximoyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyruvohydroximoyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyruvohydroximoyl chloride 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 HMDB0250117 (Pyruvohydroximoyl chloride)


  Mrv1652309112109052D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    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
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0250117 (Pyruvohydroximoyl chloride)

HMDB0250117
     RDKit          3D
Pyruvohydroximoyl chloride
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.6646    0.4049   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    0.2919   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.1725   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.8005    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -2.0044    1.0097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.9512    0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -0.1215   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -0.5675   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    1.1977    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.7125   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.6656    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  7 11  1  0
M  END
Download

3D SDF for HMDB0250117 (Pyruvohydroximoyl chloride)


  Mrv1652309112109052D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    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
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250117

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C(Cl)=NO

> <INCHI_IDENTIFIER>
InChI=1S/C3H4ClNO2/c1-2(6)3(4)5-7/h7H,1H3

> <INCHI_KEY>
KCMDLQKACKNGMB-UHFFFAOYSA-N

> <FORMULA>
C3H4ClNO2

> <MOLECULAR_WEIGHT>
121.52

> <EXACT_MASS>
120.9930561

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.922404892216655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxy-2-oxopropanecarbonimidoyl chloride

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.6086833843333334

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.158318071212317

> <JCHEM_PKA_STRONGEST_BASIC>
-3.316684849316091

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
25.6699

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-2-oxopropanecarbonimidoyl chloride

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250117 (Pyruvohydroximoyl chloride)

HMDB0250117
     RDKit          3D
Pyruvohydroximoyl chloride
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.6646    0.4049   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    0.2919   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.1725   -1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.8005    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -2.0044    1.0097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.9512    0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -0.1215   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -0.5675   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    1.1977    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.7125   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.6656    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  7 11  1  0
M  END
Download

PDB for HMDB0250117 (Pyruvohydroximoyl chloride)

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       3.850   1.334   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       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM    7 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0250117 (Pyruvohydroximoyl chloride)

COMPND    HMDB0250117
HETATM    1  C1  UNL     1      -1.665   0.405  -0.425  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.190   0.292  -0.441  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.482   1.173  -1.030  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.504  -0.801   0.201  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -0.471  -2.004   1.010  1.00  0.00          CL  
HETATM    6  N1  UNL     1       1.763  -0.951   0.221  1.00  0.00           N  
HETATM    7  O2  UNL     1       2.680  -0.121  -0.351  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.152  -0.568  -0.185  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.985   1.198   0.299  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.070   0.712  -1.414  1.00  0.00           H  
HETATM   11  H4  UNL     1       3.104   0.666   0.097  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    4
CONECT    4    5    6    6
CONECT    6    7
CONECT    7   11
END
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SMILES for HMDB0250117 (Pyruvohydroximoyl chloride)

CC(=O)C(Cl)=NO
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INCHI for HMDB0250117 (Pyruvohydroximoyl chloride)

InChI=1S/C3H4ClNO2/c1-2(6)3(4)5-7/h7H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC3H4ClNO2
Average Molecular Weight121.52
Monoisotopic Molecular Weight120.9930561
IUPAC NameN-hydroxy-2-oxopropanecarbonimidoyl chloride
Traditional NameN-hydroxy-2-oxopropanecarbonimidoyl chloride
CAS Registry NumberNot Available
SMILES
CC(=O)C(Cl)=NO
InChI Identifier
InChI=1S/C3H4ClNO2/c1-2(6)3(4)5-7/h7H,1H3
InChI KeyKCMDLQKACKNGMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-chloroketones
Alternative Parents
Substituents
  • Alpha-chloroketone
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.47ALOGPS
logP0.61ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.67 m³·mol⁻¹ChemAxon
Polarizability9.92 ųChemAxon
Number of Rings0ChemAxon
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]+121.88830932474
DeepCCS[M-H]-119.85530932474
DeepCCS[M-2H]-155.88430932474
DeepCCS[M+Na]+130.45230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyruvohydroximoyl chlorideCC(=O)C(Cl)=NO1320.9Standard polar33892256
Pyruvohydroximoyl chlorideCC(=O)C(Cl)=NO1200.9Standard non polar33892256
Pyruvohydroximoyl chlorideCC(=O)C(Cl)=NO1075.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyruvohydroximoyl chloride,1TMS,isomer #1C=C(O[Si](C)(C)C)C(Cl)=NO1176.1Semi standard non polar33892256
Pyruvohydroximoyl chloride,1TMS,isomer #1C=C(O[Si](C)(C)C)C(Cl)=NO1039.3Standard non polar33892256
Pyruvohydroximoyl chloride,1TMS,isomer #1C=C(O[Si](C)(C)C)C(Cl)=NO1731.0Standard polar33892256
Pyruvohydroximoyl chloride,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(Cl)=NO1373.7Semi standard non polar33892256
Pyruvohydroximoyl chloride,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(Cl)=NO1230.4Standard non polar33892256
Pyruvohydroximoyl chloride,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(Cl)=NO1861.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyruvohydroximoyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-1d0b4c9c64259218d5f02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyruvohydroximoyl chloride 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 - Pyruvohydroximoyl chloride 10V, Positive-QTOFsplash10-0006-9000000000-6aa1f4078505fa3b09712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvohydroximoyl chloride 20V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvohydroximoyl chloride 40V, Positive-QTOFsplash10-0006-9000000000-3b61085fbd27e8148f312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvohydroximoyl chloride 10V, Negative-QTOFsplash10-0159-8900000000-2db4572c094aa24224942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvohydroximoyl chloride 20V, Negative-QTOFsplash10-001i-9000000000-b8f14984fda312bc13892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvohydroximoyl chloride 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 ID4911421
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6399062
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 ]