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Showing metabocard for Carbonyl sulfide (HMDB0249641)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:20:43 UTC
Update Date2021-09-26 23:00:39 UTC
HMDB IDHMDB0249641
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbonyl sulfide
Descriptioncarbonyl sulfide, also known as C(O)S or O=C=S, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Based on a literature review a significant number of articles have been published on carbonyl sulfide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbonyl sulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbonyl sulfide 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 HMDB0249641 (Carbonyl sulfide)


  Mrv1533004201505442D          

  3  2  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 O   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 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
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3D MOL for HMDB0249641 (Carbonyl sulfide)

HMDB0249641
     RDKit          3D
Carbonyl sulfide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3523   -0.0707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.1252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.0545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
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3D SDF for HMDB0249641 (Carbonyl sulfide)


  Mrv1533004201505442D          

  3  2  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 O   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 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249641

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C=S

> <INCHI_IDENTIFIER>
InChI=1S/COS/c2-1-3

> <INCHI_KEY>
JJWKPURADFRFRB-UHFFFAOYSA-N

> <FORMULA>
COS

> <MOLECULAR_WEIGHT>
60.07

> <EXACT_MASS>
59.966985794

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.60440370693597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanylidenemethanone

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.8333124749999999

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
14.3753

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbonyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249641 (Carbonyl sulfide)

HMDB0249641
     RDKit          3D
Carbonyl sulfide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3523   -0.0707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    0.1252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.0545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
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PDB for HMDB0249641 (Carbonyl sulfide)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       6.160   0.000   0.000  0.00  0.00           S+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 HMDB0249641 (Carbonyl sulfide)

COMPND    HMDB0249641
HETATM    1  O1  UNL     1      -1.352  -0.071  -0.000  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.122   0.125  -0.000  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.474  -0.055   0.000  1.00  0.00           S  
CONECT    1    2    2
CONECT    2    3    3
END
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SMILES for HMDB0249641 (Carbonyl sulfide)

O=C=S
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INCHI for HMDB0249641 (Carbonyl sulfide)

InChI=1S/COS/c2-1-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
C(O)SChEBI
Carbon oxide sulfideChEBI
Carbonyl sulphideChEBI
O=C=SChEBI
Carbon oxide sulphideGenerator
Carbon oxysulfideMeSH
Chemical FormulaCOS
Average Molecular Weight60.07
Monoisotopic Molecular Weight59.966985794
IUPAC Namesulfanylidenemethanone
Traditional Namecarbonyl sulfide
CAS Registry NumberNot Available
SMILES
O=C=S
InChI Identifier
InChI=1S/COS/c2-1-3
InChI KeyJJWKPURADFRFRB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds
Alternative Parents
Substituents
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP0.34ALOGPS
logP0.83ChemAxon
logS-0.66ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.38 m³·mol⁻¹ChemAxon
Polarizability4.6 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]+115.92930932474
DeepCCS[M-H]-114.12130932474
DeepCCS[M-2H]-149.42330932474
DeepCCS[M+Na]+123.11530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Carbonyl sulfideO=C=S692.0Standard polar33892256
Carbonyl sulfideO=C=S302.0Standard non polar33892256
Carbonyl sulfideO=C=S578.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbonyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-5f6d1bb6d6f0ce9390312021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbonyl sulfide 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 - Carbonyl sulfide 10V, Positive-QTOFsplash10-03di-9000000000-3589fae378de504257fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl sulfide 20V, Positive-QTOFsplash10-03di-9000000000-3589fae378de504257fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl sulfide 40V, Positive-QTOFsplash10-03di-9000000000-3589fae378de504257fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl sulfide 10V, Negative-QTOFsplash10-0a4i-9000000000-da4406437d475ae773ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl sulfide 20V, Negative-QTOFsplash10-0a4i-9000000000-da4406437d475ae773ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl sulfide 40V, Negative-QTOFsplash10-0a4i-9000000000-da4406437d475ae773ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl sulfide 10V, Positive-QTOFsplash10-03di-9000000000-315789cd64b2dcaf69b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl sulfide 20V, Positive-QTOFsplash10-03di-9000000000-315789cd64b2dcaf69b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbonyl sulfide 40V, Positive-QTOFsplash10-03di-9000000000-315789cd64b2dcaf69b22021-10-12Wishart 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 IDC00050432
Chemspider ID9644
KEGG Compound IDC07331
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbonyl_sulfide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16573
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 ]