MiMeDB: Showing metabocard for Iodine (MMDBc0031987)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:57:38 UTC

Update Date

2022-08-31 18:27:10 UTC

Metabolite ID

MMDBc0031987

Metabolite Identification

Common Name

Iodine

Description

NULL

Structure

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

Synonyms

Value	Source
I2	ChEBI
Jod	ChEBI
Molecular iodine	ChEBI
Diiodine	Kegg
Cadex	Kegg
Iode	HMDB
Iodine-molecule	HMDB
Iodio	HMDB
Iodum	HMDB
Jood	HMDB
Tincture iodine	HMDB
Iodine 127	MeSH, HMDB
Iodine-127	MeSH, HMDB
Iodine	ChEBI

Molecular Formula

I₂

Average Mass

253.8089

Monoisotopic Mass

253.80893684

IUPAC Name

diiodine

Traditional Name

iodine

CAS Registry Number

Not Available

SMILES

InChI Identifier

InChI=1S/I2/c1-2

InChI Key

PNDPGZBMCMUPRI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous halogens

Sub Class

Not Available

Direct Parent

Homogeneous halogens

Alternative Parents

Not Available

Substituents

Homogeneous halogen

Molecular Framework

Not Available

External Descriptors

diatomic iodine (CHEBI:17606 )
an inorganic compound (IODINE-MOLECULE )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	1.36	ChemAxon
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	26.68 m³·mol⁻¹	ChemAxon
Polarizability	10.18 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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Feces
Urine

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
MMDBp0191946	Thyroid peroxidase	Unknown	P07202	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified								HMDB
Human	Detected and Quantified	0.0383				Adult (>18 years old)	Female	Pregnancy	HMDB	18059417
Human	Detected and Quantified	0.057				Adult (>18 years old)	Female	Pregnancy	HMDB	18059417
Human	Detected and Quantified	0.0213				Adult (>18 years old)	Female	Normal	HMDB	11360133
Human	Detected and Quantified	0.0239				Adult (>18 years old)	Both	Normal	HMDB	10369497
Human	Detected and Quantified	0.0239				Adult (>18 years old)	Female	Normal	HMDB	11360133
Human	Detected and Quantified	0.0257				Adult (>18 years old)	Female	Normal	HMDB	11360133
Human	Detected and Quantified	0.0302				Adult (>18 years old)	Female	Normal	HMDB	11360133
Human	Detected and Quantified	0.031				Adult (>18 years old)	Female	Normal	HMDB	11360133
Human	Detected and Quantified	0.0465				Adult (>18 years old)	Female	Normal	HMDB	11360133
Human	Detected and Quantified	0.291	0.156			Adult (>18 years old)	Male	Normal	HMDB	9752802
Human	Detected and Quantified	0.300	0.172			Adult (>18 years old)	Both	Normal	HMDB	9752802
Human	Detected and Quantified	0.308	0.182			Adult (>18 years old)	Female	Normal	HMDB	9752802
Human	Detected and Quantified	0.37	0.20			Adolescent (13-18 years old)	Female	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human	Detected and Quantified	0.41		0.25	0.57	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human	Detected and Quantified	0.426	0.19			Adolescent (13-18 years old)	Male	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human	Detected and Quantified	0.53		0.20	1.65	Children (1-13 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human	Detected and Quantified	16.0		0.0	32.0	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.

External Links

HMDB ID

HMDB0000675

DrugBank ID

DB05382

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003635

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01382

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iodine

METLIN ID

Not Available

PubChem Compound

807

PDB ID

Not Available

ChEBI ID

17606

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Rivkees SA: The treatment of Graves' disease in children. J Pediatr Endocrinol Metab. 2006 Sep;19(9):1095-111. doi: 10.1515/jpem.2006.19.9.1095. [PubMed:17128557 ]
Khan MN, Naqvi AH: Antiseptics, iodine, povidone iodine and traumatic wound cleansing. J Tissue Viability. 2006 Nov;16(4):6-10. doi: 10.1016/s0965-206x(06)64002-3. [PubMed:17153117 ]
Kotwal A, Priya R, Qadeer I: Goiter and other iodine deficiency disorders: A systematic review of epidemiological studies to deconstruct the complex web. Arch Med Res. 2007 Jan;38(1):1-14. doi: 10.1016/j.arcmed.2006.08.006. [PubMed:17174717 ]
Zimmermann MB: The adverse effects of mild-to-moderate iodine deficiency during pregnancy and childhood: a review. Thyroid. 2007 Sep;17(9):829-35. doi: 10.1089/thy.2007.0108. [PubMed:17956157 ]

Showing metabocard for Iodine (MMDBc0031987)

MOL for #<Metabolite:0x00007f1221352390>

3D MOL for #<Metabolite:0x00007f1221352390>

3D SDF for #<Metabolite:0x00007f1221352390>

3D-SDF for #<Metabolite:0x00007f1221352390>

PDB for #<Metabolite:0x00007f1221352390>

3D PDB for #<Metabolite:0x00007f1221352390>

SMILES for #<Metabolite:0x00007f1221352390>

INCHI for #<Metabolite:0x00007f1221352390>

Structure for #<Metabolite:0x00007f1221352390>

3D Structure for #<Metabolite:0x00007f1221352390>