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Showing metabocard for Carbon disulfide (HMDB0036574)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 21:43:59 UTC
Update Date2023-02-21 17:25:25 UTC
HMDB IDHMDB0036574
Secondary Accession Numbers
  • HMDB36574
Metabolite Identification
Common NameCarbon disulfide
DescriptionCarbon disulfide, also known as CS2, belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals. Carbon disulfide is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes) and milk (cow). Carbon disulfide has also been detected, but not quantified in, a few different foods, such as cabbages (Brassica oleracea var. capitata), garden onions (Allium cepa), and shiitakes (Lentinus edodes). This could make carbon disulfide a potential biomarker for the consumption of these foods. Carbon disulfide, with regard to humans, has been found to be associated with several diseases such as crohn's disease, pervasive developmental disorder not otherwise specified, autism, and nonalcoholic fatty liver disease; carbon disulfide has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review very few articles have been published on Carbon disulfide.
Structure
Data?1677000325
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036574 (Carbon disulfide)


  Mrv1652305271900052D          

  3  2  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   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
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
M  END
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3D MOL for HMDB0036574 (Carbon disulfide)

HMDB0036574
     RDKit          3D
Carbon disulfide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.5801    0.0062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    0.5132    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 HMDB0036574 (Carbon disulfide)


  Mrv1652305271900052D          

  3  2  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   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
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036574

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C=S

> <INCHI_IDENTIFIER>
InChI=1S/CS2/c2-1-3

> <INCHI_KEY>
QGJOPFRUJISHPQ-UHFFFAOYSA-N

> <FORMULA>
CS2

> <MOLECULAR_WEIGHT>
76.141

> <EXACT_MASS>
75.94414138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.791183445095887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanedithione

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.9455820593333333

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
22.3662

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbon disulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0036574 (Carbon disulfide)

HMDB0036574
     RDKit          3D
Carbon disulfide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.5801    0.0062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    0.5132    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 HMDB0036574 (Carbon disulfide)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       6.160   0.000   0.000  0.00  0.00           S+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 HMDB0036574 (Carbon disulfide)

COMPND    HMDB0036574
HETATM    1  S1  UNL     1      -1.580   0.006   0.000  1.00  0.00           S  
HETATM    2  C1  UNL     1       0.022  -0.023   0.000  1.00  0.00           C  
HETATM    3  S2  UNL     1       1.558   0.513   0.000  1.00  0.00           S  
CONECT    1    2    2
CONECT    2    3    3
END
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SMILES for HMDB0036574 (Carbon disulfide)

S=C=S
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INCHI for HMDB0036574 (Carbon disulfide)

InChI=1S/CS2/c2-1-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Carbon disulphideChEBI
CS2ChEBI
Carbon bisulfideHMDB
Carbon bisulphideHMDB
Carbon disulphide, bsiHMDB
Carbon sulfide (CS2)HMDB
Dithiocarbonic anhydrideHMDB
Disulfide, carbonMeSH, HMDB
Chemical FormulaCS2
Average Molecular Weight76.141
Monoisotopic Molecular Weight75.94414138
IUPAC Namemethanedithione
Traditional Namecarbon disulfide
CAS Registry Number75-15-0
SMILES
S=C=S
InChI Identifier
InChI=1S/CS2/c2-1-3
InChI KeyQGJOPFRUJISHPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal sulfides
Direct ParentOther non-metal sulfides
Alternative Parents
Substituents
  • Other non-metal sulfide
  • Inorganic sulfide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-111.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.16 mg/mL at 20 °CNot Available
LogP1.94Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP2.25ALOGPS
logP1.95ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.37 m³·mol⁻¹ChemAxon
Polarizability6.79 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
DarkChem[M+H]+111.28931661259
DarkChem[M-H]-103.88231661259
DeepCCS[M+H]+114.90230932474
DeepCCS[M-H]-113.11630932474
DeepCCS[M-2H]-148.40730932474
DeepCCS[M+Na]+122.01430932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.332859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-172.532859911
AllCCS[M+Na-2H]-180.932859911
AllCCS[M+HCOO]-190.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Carbon disulfideS=C=S773.6Standard polar33892256
Carbon disulfideS=C=S533.4Standard non polar33892256
Carbon disulfideS=C=S855.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbon disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-1be1dd1539f07de912572017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbon disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-4fd31585d55b0b9843c42014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 10V, Positive-QTOFsplash10-004i-9000000000-c32b774f5ef5f9e3b3b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 20V, Positive-QTOFsplash10-004i-9000000000-c32b774f5ef5f9e3b3b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 40V, Positive-QTOFsplash10-004i-9000000000-c32b774f5ef5f9e3b3b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 10V, Negative-QTOFsplash10-00di-9000000000-f8b0b78f7785ba1a8d022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 20V, Negative-QTOFsplash10-00di-9000000000-f8b0b78f7785ba1a8d022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 40V, Negative-QTOFsplash10-00di-9000000000-f8b0b78f7785ba1a8d022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 10V, Positive-QTOFsplash10-004i-9000000000-05fa4e3edea82fd450a42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 20V, Positive-QTOFsplash10-004i-9000000000-05fa4e3edea82fd450a42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon disulfide 40V, Positive-QTOFsplash10-004i-9000000000-05fa4e3edea82fd450a42021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified760256.191-2188396.0897 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected and Quantified0-3900045.0918 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  3. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
  2. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015482
KNApSAcK IDNot Available
Chemspider ID6108
KEGG Compound IDC19033
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbon disulfide
METLIN IDNot Available
PubChem Compound6348
PDB IDNot Available
ChEBI ID23012
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .