Showing Compound Carbon dioxide (FDB014084)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:04 UTC

Update date

2024-11-29 22:28:02 UTC

Primary ID

FDB014084

Secondary Accession Numbers

FDB030738

Chemical Information

FooDB Name

Carbon dioxide

Description

Carbon dioxide, also known as [CO2] or e 290, belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen 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 dioxide is possibly neutral. Carbon dioxide exists in all living species, ranging from bacteria to humans. Carbon dioxide is an odorless tasting compound. Outside of the human body, Carbon dioxide has been detected, but not quantified in, several different foods, such as rowanberries, safflowers, triticales, strawberry guava, and rambutans. This could make carbon dioxide a potential biomarker for the consumption of these foods. Carbon dioxide is a potentially toxic compound.

CAS Number

124-38-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
[CO2]	ChEBI
Aer fixus	biospider
After-damp	biospider
Anhydride carbonique	biospider
Anhydride, carbonic	HMDB
Carbon dioxide (99.8%)	biospider
Carbon dioxide (JP15/USP)	biospider
Carbon dioxide (TN)	biospider
Carbon Dioxide 100%	biospider
Carbon dioxide [UN1013] [Nonflammable gas]	biospider

Showing 1 to 10 of 48 entries

Predicted Properties

Property	Value	Source
Water Solubility	186 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-0.28	ChemAxon
logS	0.63	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	6.38 m³·mol⁻¹	ChemAxon
Polarizability	2.57 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

CO2

IUPAC name

methanedione

InChI Identifier

InChI=1S/CO2/c2-1-3

InChI Key

CURLTUGMZLYLDI-UHFFFAOYSA-N

Isomeric SMILES

O=C=O

Average Molecular Weight

44.0095

Monoisotopic Molecular Weight

43.989829244

Classification

Description

Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen 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 oxides

Direct Parent

Other non-metal oxides

Alternative Parents

Inorganic oxides

Substituents

Other non-metal oxide
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

one-carbon compound (CHEBI:16526 )
carbon oxide (CHEBI:16526 )
a small molecule (CARBON-DIOXIDE )

Ontology

Physiological effect

Health effect:

Health condition:

Nervous system disorders:

Headache

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Organ and components:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Role

Environmental role:

Greenhouse gas

Industrial application:

Pharmaceutical industry:

Biological role:

Molecular messenger:

Signaling molecule

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Subl. -78.46°	DFC
Charge	Not Available
Density	d 1	DFC
Experimental logP	0.83	HANSCH,C ET AL. (1995)
Experimental pKa	6.35, 10.33
Experimental Water Solubility	1.48 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 27.29%; O 72.71%	DFC
Melting Point	Mp -57 under 5 atm.°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-e1cf88df1066f206d01f	2014-09-20	View Spectrum
GC-MS	Carbon dioxide, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-ffb540455919d1e43969	Spectrum
GC-MS	Carbon dioxide, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-ffb540455919d1e43969	Spectrum
Predicted GC-MS	Carbon dioxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-9afc44eaa1fe34c4f458	Spectrum
Predicted GC-MS	Carbon dioxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Carbon dioxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-eb2207f7400e9144fff7	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-eb2207f7400e9144fff7	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-eb2207f7400e9144fff7	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-b7e6c1e22f1f90c5a8e0	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-b7e6c1e22f1f90c5a8e0	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b7e6c1e22f1f90c5a8e0	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7	2021-09-24	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16526

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01967

CRC / DFC (Dictionary of Food Compounds) ID

JNR87-R:JNR87-R

EAFUS ID

519

Dr. Duke ID

Not Available

BIGG ID

33506

KNApSAcK ID

Not Available

HET ID

CO2

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1227321

SuperScent ID

Not Available

Wikipedia ID

Carbon Dioxide

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase	ACMSD	Q8TDX5
2-oxoglutarate dehydrogenase, mitochondrial	OGDH	Q02218
2-oxoglutarate dehydrogenase-like, mitochondrial	OGDHL	Q9ULD0
2-oxoisovalerate dehydrogenase subunit beta, mitochondrial	BCKDHB	P21953
3-oxoacyl-[acyl-carrier-protein] synthase, mitochondrial	OXSM	Q9NWU1
6-phosphogluconate dehydrogenase, decarboxylating	PGD	P52209
Aminomethyltransferase, mitochondrial	AMT	P48728
Arginine decarboxylase	ADC	Q96A70
Aromatic-L-amino-acid decarboxylase	DDC	P20711
Carbamoyl-phosphate synthase [ammonia], mitochondrial	CPS1	P31327

Showing 1 to 10 of 49 entries

Pathways

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Name	SMPDB Link	KEGG Link
Ammonia Recycling	SMP00009	map00910
Carnitine Synthesis	SMP00465	Not Available
Catecholamine Biosynthesis	SMP00012	map00350
Citric Acid Cycle	SMP00057	map00020
Folate Metabolism	SMP00053	map00670
Glycine and Serine Metabolism	SMP00004	map00260
Histidine Metabolism	SMP00044	map00340
Ketone Body Metabolism	SMP00071	map00072
Metabolism and Physiological Effects of 4-Hydroxyphenylacetic acid	SMP0126879	Not Available
Metabolism and Physiological Effects of Oxalic acid	SMP0124875	Not Available