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Showing metabocard for Ketene (HMDB0252013)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:41:18 UTC
Update Date2021-09-26 23:04:21 UTC
HMDB IDHMDB0252013
Secondary Accession NumbersNone
Metabolite Identification
Common NameKetene
Descriptionethenone, also known as carbomethene or ketene, belongs to the class of organic compounds known as ketenes. These are organic compounds in which a carbonyl group is connected by a double bond to an alkylidene group R2C=C=O. Based on a literature review a significant number of articles have been published on ethenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ketene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ketene 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 HMDB0252013 (Ketene)


  Mrv1572004201614332D          

  3  2  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
M  END
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3D MOL for HMDB0252013 (Ketene)

HMDB0252013
     RDKit          3D
Ketene
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.5506   -0.0036    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -0.0390    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.0142   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.9437   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.9153   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
M  END
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3D SDF for HMDB0252013 (Ketene)


  Mrv1572004201614332D          

  3  2  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252013

> <DATABASE_NAME>
hmdb

> <SMILES>
C=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O/c1-2-3/h1H2

> <INCHI_KEY>
CCGKOQOJPYTBIH-UHFFFAOYSA-N

> <FORMULA>
C2H2O

> <MOLECULAR_WEIGHT>
42.037

> <EXACT_MASS>
42.010564684

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
3.6757120608998877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenone

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.6517105906666666

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.696356993095359

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
9.1308

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252013 (Ketene)

HMDB0252013
     RDKit          3D
Ketene
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.5506   -0.0036    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -0.0390    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.0142   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.9437   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.9153   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
M  END
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PDB for HMDB0252013 (Ketene)

HEADER    PROTEIN                                 20-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-16         0                                  
HETATM    1  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0252013 (Ketene)

COMPND    HMDB0252013
HETATM    1  C1  UNL     1      -0.551  -0.004   0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.753  -0.039   0.036  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.004   0.014  -0.041  1.00  0.00           O  
HETATM    4  H1  UNL     1      -1.070   0.944  -0.003  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.135  -0.915  -0.001  1.00  0.00           H  
CONECT    1    2    2    4    5
CONECT    2    3    3
END
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SMILES for HMDB0252013 (Ketene)

C=C=O
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INCHI for HMDB0252013 (Ketene)

InChI=1S/C2H2O/c1-2-3/h1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CarbometheneChEBI
EthylenoneChEBI
KeteneChEBI
Keto-ethyleneChEBI
Chemical FormulaC2H2O
Average Molecular Weight42.037
Monoisotopic Molecular Weight42.010564684
IUPAC Nameethenone
Traditional Nameketene
CAS Registry NumberNot Available
SMILES
C=C=O
InChI Identifier
InChI=1S/C2H2O/c1-2-3/h1H2
InChI KeyCCGKOQOJPYTBIH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketenes. These are organic compounds in which a carbonyl group is connected by a double bond to an alkylidene group R2C=C=O.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassKetenes
Direct ParentKetenes
Alternative Parents
Substituents
  • Ynolate
  • Ketene
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.28ALOGPS
logP0.65ChemAxon
logS0.8ALOGPS
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.13 m³·mol⁻¹ChemAxon
Polarizability3.68 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]+114.38230932474
DeepCCS[M-H]-112.5830932474
DeepCCS[M-2H]-147.83330932474
DeepCCS[M+Na]+121.4730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
KeteneC=C=O656.7Standard polar33892256
KeteneC=C=O272.6Standard non polar33892256
KeteneC=C=O343.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ketene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4ac72bd4217a995b93472021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ketene 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 - Ketene 10V, Positive-QTOFsplash10-0006-9000000000-43807327467442a8994a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 20V, Positive-QTOFsplash10-0006-9000000000-43807327467442a8994a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 40V, Positive-QTOFsplash10-0006-9000000000-43807327467442a8994a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 10V, Negative-QTOFsplash10-0006-9000000000-d3ee61312db57dad81d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 20V, Negative-QTOFsplash10-0006-9000000000-d3ee61312db57dad81d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 40V, Negative-QTOFsplash10-0006-9000000000-d3ee61312db57dad81d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 10V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 20V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 40V, Positive-QTOFsplash10-0006-9000000000-520c90f4913b8ffab7972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 10V, Negative-QTOFsplash10-0006-9000000000-6ffb9541e24882de3fac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 20V, Negative-QTOFsplash10-0006-9000000000-6ffb9541e24882de3fac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketene 40V, Negative-QTOFsplash10-0006-9000000000-6ffb9541e24882de3fac2021-10-12Wishart 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 ID9643
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthenone
METLIN IDNot Available
PubChem Compound10038
PDB IDNot Available
ChEBI ID48003
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 ]