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

Metabolite 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

Molecular Formula

HO₂

Average Mass

33.0067

Monoisotopic Mass

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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000335	Ascorbic acid	Dehydroascorbic acid	Not Available	VMH	30371894
MMDBr0002156	superoxide	Hydrogen peroxide	superoxide dismutase 3, extracellular	VMH; KEGG	30371894
MMDBr0002157	superoxide	Hydrogen peroxide	superoxide dismutase 2, mitochondrial	VMH; KEGG	30371894
MMDBr0002158	superoxide	Hydrogen peroxide	superoxide dismutase 1, soluble	VMH; KEGG	30371894
MMDBr0002159	superoxide	Hydrogen peroxide	superoxide dismutase 1, soluble	VMH; KEGG	30371894
MMDBr0004263	Melatonin	Acetyl-N-formyl-5-methoxykynurenamine	Not Available	VMH	12044950
MMDBr0004357	Docosahexaenoic acid	7-Peroxy-Docosahexaenoate	Not Available	VMH	10694406
MMDBr0004358	Docosahexaenoic acid	17-Peroxy-Docosahexaenoate	Not Available	VMH	10694406
MMDBr0004359	Docosahexaenoic acid	10-Peroxy-Docosahexaenoate	Not Available	VMH	10694406
MMDBr0004360	Docosahexaenoic acid	16-Peroxy-Docosahexaenoate	Not Available	VMH	10694406
MMDBr0004361	Docosahexaenoic acid	8-Peroxy-Docosahexaenoate	Not Available	VMH	10694406
MMDBr0004814	Arachidonic acid	9-Peroxy-5Z,7E,11Z,14Z-Eicosatetraenoate	Not Available	VMH	2123555
MMDBr0004817	Arachidonic acid	12-Peroxy-5Z,8Z,10E,14Z-Eicosatetraenoate	Not Available	VMH	2123555
MMDBr0004823	Arachidonic acid	11-Peroxy-5Z,8Z,12E,14Z-Eicosatetraenoate	Not Available	VMH	2123555
MMDBr0005057	Ferrocytochrome c	Ferricytochrome c	Not Available	VMH	10869362 12241082
MMDBr0007571	superoxide	Hydrogen peroxide	Not Available	VMH; KEGG	30371894
MMDBr0009519	7-Peroxy-Docosahexaenoate	Docosahexaenoic acid	Not Available	VMH	30371894
MMDBr0009520	8-Peroxy-Docosahexaenoate	Docosahexaenoic acid	Not Available	VMH	30371894
MMDBr0009521	10-Peroxy-Docosahexaenoate	Docosahexaenoic acid	Not Available	VMH	30371894
MMDBr0009522	16-Peroxy-Docosahexaenoate	Docosahexaenoic acid	Not Available	VMH	30371894
MMDBr0009523	17-Peroxy-Docosahexaenoate	Docosahexaenoic acid	Not Available	VMH	30371894
MMDBr0010276	3-Hydroxyanthranilic acid	Hydrogen peroxide	catalase	VMH; KEGG	30371894
MMDBr0012615	Ferrocytochrome c	Ferricytochrome c	cytochrome c oxidase subunit IV isoform 1	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	231	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Chicken ; Human mucosa; Human supragingival plaque; Human saliva; Human subgingival plaque; Sheep	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	248	Human feces; Human pleural fluid plaque; Human ; Human subgingival plaque; Cattle ; Human saliva; Human mucosa; Human supragingival plaque; Human sputum	Metabolic reconstruction
Bacteria	Actinobacteria	82	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	98	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Bacteria	Spirochaetes	2	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	31	Human feces; Human supragingival plaque; Human saliva; Human	Unknown
Viruses	nah	2
Bacteria	Aquificae	2
Archaea/Archaea	Crenarchaeota	4		Metabolic reconstruction
Bacteria	nah	3
Archaea/Archaea	Euryarchaeota	11		Metabolic reconstruction
Bacteria	Cyanobacteria	2
Bacteria	Chlamydiae	3	Human
Eukaryota/Fungi	Basidiomycota	4	Human feces
Bacteria	Deinococcus-thermus	4
Archaea	nah	2
Viruses/Bamfordvirae	Nucleocytoviricota	1
Bacteria	Thermotogae	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

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:0x00007fecfdb57128>

3D MOL for #<Metabolite:0x00007fecfdb57128>

3D SDF for #<Metabolite:0x00007fecfdb57128>

3D-SDF for #<Metabolite:0x00007fecfdb57128>

PDB for #<Metabolite:0x00007fecfdb57128>

3D PDB for #<Metabolite:0x00007fecfdb57128>

SMILES for #<Metabolite:0x00007fecfdb57128>

INCHI for #<Metabolite:0x00007fecfdb57128>

Structure for #<Metabolite:0x00007fecfdb57128>

3D Structure for #<Metabolite:0x00007fecfdb57128>