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Showing metabocard for Formyl chloride (HMDB0252450)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:20:21 UTC
Update Date2021-09-26 23:05:02 UTC
HMDB IDHMDB0252450
Secondary Accession NumbersNone
Metabolite Identification
Common NameFormyl chloride
DescriptionFormyl chloride belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl. Based on a literature review a significant number of articles have been published on Formyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Formyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Formyl 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 HMDB0252450 (Formyl chloride)


  Mrv1652309112112202D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
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3D MOL for HMDB0252450 (Formyl chloride)

HMDB0252450
     RDKit          3D
Formyl chloride
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.7800    0.9826   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.0540    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.0408   -0.3069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.9694    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
M  END
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3D SDF for HMDB0252450 (Formyl chloride)


  Mrv1652309112112202D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252450

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC=O

> <INCHI_IDENTIFIER>
InChI=1S/CHClO/c2-1-3/h1H

> <INCHI_KEY>
GFAUNYMRSKVDJL-UHFFFAOYSA-N

> <FORMULA>
CHClO

> <MOLECULAR_WEIGHT>
64.47

> <EXACT_MASS>
63.9715924

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.515421069088058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formyl chloride

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.26128522266666665

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.799891643652256

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
12.011700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252450 (Formyl chloride)

HMDB0252450
     RDKit          3D
Formyl chloride
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.7800    0.9826   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.0540    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.0408   -0.3069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.9694    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
M  END
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PDB for HMDB0252450 (Formyl 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       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    3 Cl   UNK     0       4.977  -1.334   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0252450 (Formyl chloride)

COMPND    HMDB0252450
HETATM    1  O1  UNL     1      -0.780   0.983  -0.006  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.138  -0.054   0.035  1.00  0.00           C  
HETATM    3 CL1  UNL     1       1.569   0.041  -0.307  1.00  0.00          CL  
HETATM    4  H1  UNL     1      -0.651  -0.969   0.278  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
END
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SMILES for HMDB0252450 (Formyl chloride)

ClC=O
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INCHI for HMDB0252450 (Formyl chloride)

InChI=1S/CHClO/c2-1-3/h1H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaCHClO
Average Molecular Weight64.47
Monoisotopic Molecular Weight63.9715924
IUPAC Nameformyl chloride
Traditional Nameformyl chloride
CAS Registry NumberNot Available
SMILES
ClC=O
InChI Identifier
InChI=1S/CHClO/c2-1-3/h1H
InChI KeyGFAUNYMRSKVDJL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAcyl halides
Sub ClassAcyl chlorides
Direct ParentAcyl chlorides
Alternative Parents
Substituents
  • Acyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-0.21ALOGPS
logP0.26ChemAxon
logS0.52ALOGPS
pKa (Strongest Basic)-8.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.01 m³·mol⁻¹ChemAxon
Polarizability4.52 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]+114.84230932474
DeepCCS[M-H]-113.05730932474
DeepCCS[M-2H]-148.330932474
DeepCCS[M+Na]+121.84830932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-172.632859911
AllCCS[M+Na-2H]-181.032859911
AllCCS[M+HCOO]-190.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.8356 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.27 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1261.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid516.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid412.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid249.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid399.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid533.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)687.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid846.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid289.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid968.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate808.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA469.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water331.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Formyl chlorideClC=O745.6Standard polar33892256
Formyl chlorideClC=O350.8Standard non polar33892256
Formyl chlorideClC=O431.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Formyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9000000000-3291092a105ac5093b232021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Formyl 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 - Formyl chloride 10V, Positive-QTOFsplash10-03di-9000000000-11397452f9f43542c5e52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl chloride 20V, Positive-QTOFsplash10-03di-9000000000-11397452f9f43542c5e52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl chloride 40V, Positive-QTOFsplash10-03di-9000000000-9231e1745d936320e9b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl chloride 10V, Negative-QTOFsplash10-01q9-9000000000-2961ae7cebdfa4eaf9b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl chloride 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl chloride 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 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 NMR1H 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 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 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
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 ID68238
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcyl chloride
METLIN IDNot Available
PubChem Compound75720
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 ]