MiMeDB: Showing metabocard for superoxide (MMDBc0031138)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:36:48 UTC

Update Date

2022-08-31 17:58:45 UTC

MiMeDB ID

MMDBc0031138

Metabolite Identification

Common Name

superoxide

Description

Highly reactive compounds produced when oxygen is reduced by a single electron. In biological systems, they may be generated during the normal catalytic function of a number of enzymes and during the oxidation of hemoglobin to METHEMOGLOBIN. In living organisms, SUPEROXIDE DISMUTASE protects the cell from the deleterious effects of superoxides.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(HO2)(.)	ChEBI
Dioxidanyl	ChEBI
HO2(.)	ChEBI
Hydrogen dioxide	ChEBI
Hydroperoxo	ChEBI
Hydroperoxy radical	ChEBI
Perhydroxyl radical	ChEBI
Peroxyl radical	ChEBI
Perhydroxyl radical, anion (1-)	MeSH

Chemical Formula

HO₂

Average Molecular Weight

33.0067

Monoisotopic Molecular Weight

32.997654276

IUPAC Name

dioxidanyl

Traditional Name

peroxyl radical

CAS Registry Number

11062-77-4

SMILES

[O]O

InChI Identifier

InChI=1S/HO2/c1-2/h1H

InChI Key

OUUQCZGPVNCOIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous other non-metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous other non-metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous other non metal

Molecular Framework

Not Available

External Descriptors

reactive oxygen species (CHEBI:25935 )
oxygen radical (CHEBI:25935 )
an anion (SUPER-OXIDE )
a radical (SUPER-OXIDE )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
logP	-0.36	ChemAxon
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	4.01 m³·mol⁻¹	ChemAxon
Polarizability	1.99 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-4e93a232d67934ceadff	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-4e93a232d67934ceadff	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-4e93a232d67934ceadff	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-f822dc4cd7301350a388	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-f822dc4cd7301350a388	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-f822dc4cd7301350a388	2015-09-15	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	230	Human Feces; Human ; Pig ; Chicken ; Sheep	Unknown; Metabolic reconstruction;
	Firmicutes	247	Human Feces; Human ; Cattle	Metabolic reconstruction;
	Actinobacteria	82	Human Feces; Human ; Cattle	Metabolic reconstruction;
	Verrucomicrobia	1	Human	Metabolic reconstruction
	Bacteroidetes	98	Human Feces; Human	Metabolic reconstruction
	Spirochaetes	2	Human Feces; Human	Metabolic reconstruction;
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Euryarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	1	Human	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	31	Human Feces	; Unknown
		5
	Aquificae	1
Archaea	Crenarchaeota	4
NULL	Aquificae	1
Archaea	Euryarchaeota	11
	Cyanobacteria	2
	Chlamydiae	3	Human
Fungi	Basidiomycota	4	Human Feces
	Deinococcus-Thermus	4
Archaea		2
NULL	Firmicutes	1
NULL	Proteobacteria	1
Bamfordvirae	Nucleocytoviricota	1
	Thermotogae	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Superoxide

METLIN ID

Not Available

PubChem Compound

520535

PDB ID

Not Available

ChEBI ID

25935

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Morrow JD, Hill KE, Burk RF, Nammour TM, Badr KF, Roberts LJ 2nd: A series of prostaglandin F2-like compounds are produced in vivo in humans by a non-cyclooxygenase, free radical-catalyzed mechanism. Proc Natl Acad Sci U S A. 1990 Dec;87(23):9383-7. doi: 10.1073/pnas.87.23.9383. [PubMed:2123555 ]
Reich EE, Zackert WE, Brame CJ, Chen Y, Roberts LJ 2nd, Hachey DL, Montine TJ, Morrow JD: Formation of novel D-ring and E-ring isoprostane-like compounds (D4/E4-neuroprostanes) in vivo from docosahexaenoic acid. Biochemistry. 2000 Mar 7;39(9):2376-83. doi: 10.1021/bi992000l. [PubMed:10694406 ]
Reiter RJ, Tan DX, Burkhardt S: Reactive oxygen and nitrogen species and cellular and organismal decline: amelioration with melatonin. Mech Ageing Dev. 2002 Apr 30;123(8):1007-19. doi: 10.1016/s0047-6374(01)00384-0. [PubMed:12044950 ]
Archibald F: Oxygen toxicity and the health and survival of eukaryote cells: a new piece is added to the puzzle. Proc Natl Acad Sci U S A. 2003 Sep 2;100(18):10141-3. doi: 10.1073/pnas.1934513100. Epub 2003 Aug 25. [PubMed:12939409 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 ]

Showing metabocard for superoxide (MMDBc0031138)

MOL for #<Metabolite:0x000055b76a71b138>

3D MOL for #<Metabolite:0x000055b76a71b138>

3D SDF for #<Metabolite:0x000055b76a71b138>

3D-SDF for #<Metabolite:0x000055b76a71b138>

PDB for #<Metabolite:0x000055b76a71b138>

3D PDB for #<Metabolite:0x000055b76a71b138>

SMILES for #<Metabolite:0x000055b76a71b138>

INCHI for #<Metabolite:0x000055b76a71b138>

Structure for #<Metabolite:0x000055b76a71b138>

3D Structure for #<Metabolite:0x000055b76a71b138>