Showing Compound Sulfide (FDB022136)

Record Information

Version

1.0

Creation date

2011-09-21 00:09:01 UTC

Update date

2019-11-26 03:21:01 UTC

Primary ID

FDB022136

Secondary Accession Numbers

FDB003716

Chemical Information

FooDB Name

Sulfide

Description

Sulfide, also known as sulphide or S(2-), 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. Sulfide is possibly neutral. Sulfide exists in all living species, ranging from bacteria to humans. Sulfide is found, on average, in the highest concentration within milk (cow). This could make sulfide a potential biomarker for the consumption of these foods.

CAS Number

18496-25-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
S(2-)	ChEBI
Sulphide	ChEBI
Sulfanediide	HMDB
Sulfur	HMDB
Sulphide(2-)	HMDB
Sulfide	ChEBI
sulfanediide	hmdb
sulphide	hmdb

Predicted Properties

Property	Value	Source
logP	-0.038	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	5.76 m³·mol⁻¹	ChemAxon
Polarizability	2.93 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

Chemical Formula

IUPAC name

sulfanediide

InChI Identifier

InChI=1S/S/q-2

InChI Key

UCKMPCXJQFINFW-UHFFFAOYSA-N

Isomeric SMILES

[S--]

Average Molecular Weight

32.065

Monoisotopic Molecular Weight

31.97207069

Classification

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

Not Available

Substituents

Other non-metal sulfide

Molecular Framework

Not Available

External Descriptors

divalent inorganic anion (CHEBI:15138 )
an anion (CPD-7046 )

Ontology

Physiological effect

Health effect:

Observation:

Eye irritation

Health condition:

Dizziness

Respiratory, thoracic and mediastinal disorders:

Cough

Psychiatric disorders:

Irritability

General disorders and administration site conditions:

Fatigue

Gastrointestinal disorders:

Nausea

Ingestion

Platelet

Tissue and substructures:

Biofluid and excreta:

Blood

Organ and components:

Role

Environmental role:

Environmental contaminant

Industrial application:

Drug

Pharmaceutical industry:

Antithrombotic

Antineoplastic agent:

Anticancer agent

Biological role:

Trace element

Molecular messenger:

Neurotransmitter

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-5373be1d46feb66d09a8	2019-05-16	View Spectrum
GC-MS	Sulfides, 2 TMS, GC-MS Spectrum	splash10-03di-1900000000-447434090a2b915c1731	Spectrum
GC-MS	Sulfides, non-derivatized, GC-MS Spectrum	splash10-03di-1900000000-447434090a2b915c1731	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-05710009cb2405db27bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-05710009cb2405db27bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-05710009cb2405db27bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-1ca61b38a516c734a4db	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-1ca61b38a516c734a4db	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-1ca61b38a516c734a4db	2016-08-04	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CS₂, experimental)		Spectrum

External Links

ChemSpider ID

27079

ChEMBL ID

Not Available

KEGG Compound ID

C00087

Pubchem Compound ID

29109

Pubchem Substance ID

Not Available

ChEBI ID

15138

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00598

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Sulfide

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Name	Gene Name	UniProt ID
Aconitate hydratase, mitochondrial	ACO2	Q99798
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 1	NDUFB1	O75438
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12	NDUFA12	Q9UI09
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1	NDUFA1	O15239
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4-like 2	NDUFA4L2	Q9NRX3
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 3	NDUFA3	O95167
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 8	NDUFA8	P51970
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4	NDUFA4	O00483
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	NDUFA11	Q86Y39
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6	NDUFA6	P56556
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 4	NDUFB4	O95168
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 7	NDUFA7	O95182
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 2	NDUFA2	O43678
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 5, mitochondrial	NDUFB5	O43674
NADH dehydrogenase [ubiquinone] 1 subunit C2	NDUFC2	O95298
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 3	NDUFB3	O43676
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 7	NDUFB7	P17568
Acyl carrier protein, mitochondrial	NDUFAB1	O14561
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 5	NDUFA5	Q16718
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9	NDUFB9	Q9Y6M9
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13	NDUFA13	Q9P0J0
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 11, mitochondrial	NDUFB11	Q9NX14
NADH dehydrogenase (Ubiquinone) 1 beta subcomplex, 2, 8kDa	NDUFB2	A4D1T5