MiMeDB: Showing metabocard for carbon disulfide (MMDBc0054379)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:09:37 UTC

Update Date

2024-09-27 18:11:47 UTC

Metabolite ID

MMDBc0054379

Metabolite Identification

Common Name

carbon disulfide

Description

Carbon 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
Carbon disulphide	ChEBI
CS2	ChEBI
Carbon bisulfide	HMDB
Carbon bisulphide	HMDB
Carbon disulphide, bsi	HMDB
Carbon sulfide (CS2)	HMDB
Dithiocarbonic anhydride	HMDB
Disulfide, carbon	MeSH, HMDB

Molecular Formula

CS₂

Average Mass

76.141

Monoisotopic Mass

75.94414138

IUPAC Name

methanedithione

Traditional Name

carbon disulfide

CAS Registry Number

Not Available

SMILES

S=C=S

InChI Identifier

InChI=1S/CS2/c2-1-3

InChI Key

QGJOPFRUJISHPQ-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.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Other non-metal organides

Sub Class

Other non-metal sulfides

Direct Parent

Other non-metal sulfides

Alternative Parents

Inorganic sulfides

Substituents

Other non-metal sulfide
Inorganic sulfide

Molecular Framework

Not Available

External Descriptors

one-carbon compound (CHEBI:23012 )
organosulfur compound (CHEBI:23012 )
Fumigants (C19033 )
a small molecule (CPD-844 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	2.25	ALOGPS
logP	1.95	ChemAxon
logS	-1.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	22.37 m³·mol⁻¹	ChemAxon
Polarizability	6.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-1be1dd1539f07de91257	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-c32b774f5ef5f9e3b3b5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-c32b774f5ef5f9e3b3b5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-c32b774f5ef5f9e3b3b5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-f8b0b78f7785ba1a8d02	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-f8b0b78f7785ba1a8d02	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-f8b0b78f7785ba1a8d02	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-05fa4e3edea82fd450a4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-05fa4e3edea82fd450a4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-05fa4e3edea82fd450a4	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-9000000000-4fd31585d55b0b9843c4	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Celiac disease		Association	Human Feces	HMDB	21970810

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species
Archaea/Archaea	Crenarchaeota	1
Archaea	Crenarchaeota	1
Bacteria	Proteobacteria	1
Eukaryota/Fungi	Basidiomycota	1

Exposure Sources

Source Type	Activity	Data Source	Reference
Not Available	Neurodevelopment effects	U.S. Environmental Protection Agency	CompTox
Not Available	Neurodevelopment toxicity	U.S. Environmental Protection Agency	CompTox
Not Available	Neurotoxicity	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Water	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected and Quantified	0	3900045.0918	nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human Feces	Detected and Quantified	760256.191	2188396.0897	nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Saliva	Detected but not Quantified				Children (1-13 years old)	Both	Normal	HMDB	24657864
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	19167006
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	20055983
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified				Newborn (0-30 days old)	Both	Normal	HMDB	21386183
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	21386183
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Feces	Detected but not Quantified				Children (1-13 years old)	Both	Normal	HMDB	24130822
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24811995
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24922509
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	26806034
Human Feces	Detected but not Quantified				Adult (>18 years old)	Not Specified	Normal	HMDB	21494609

External Links

HMDB ID

HMDB0036574

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015482

KNApSAcK ID

Not Available

Chemspider ID

6108

KEGG Compound ID

C19033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbon disulfide

METLIN ID

Not Available

PubChem Compound

6348

PDB ID

Not Available

ChEBI ID

23012

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for carbon disulfide (MMDBc0054379)

MOL for #<Metabolite:0x00007fdb51321548>

3D MOL for #<Metabolite:0x00007fdb51321548>

3D SDF for #<Metabolite:0x00007fdb51321548>

3D-SDF for #<Metabolite:0x00007fdb51321548>

PDB for #<Metabolite:0x00007fdb51321548>

3D PDB for #<Metabolite:0x00007fdb51321548>

SMILES for #<Metabolite:0x00007fdb51321548>

INCHI for #<Metabolite:0x00007fdb51321548>

Structure for #<Metabolite:0x00007fdb51321548>

3D Structure for #<Metabolite:0x00007fdb51321548>