MiMeDB: Showing metabocard for 1,2-Ethanediol (MMDBc0049792)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:42:43 UTC

Update Date

2022-12-15 22:52:19 UTC

Metabolite ID

MMDBc0049792

Metabolite Identification

Common Name

1,2-Ethanediol

Description

Polyethylene glycol, also known as glycol or 1,2-ethanediol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Polyethylene glycol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Polyethylene glycol.

Structure

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

Synonyms

Value	Source
1,2-Dihydroxyethane	ChEBI
1,2-Ethanediol	ChEBI
2-Hydroxyethanol	ChEBI
Ethanediol	ChEBI
Glycol	ChEBI
HO-CH2-CH2-OH	ChEBI
Monoethylene glycol	ChEBI
1,2 Ethanediol	HMDB
Glycol, monoethylene	HMDB
2 Hydroxyethanol	HMDB
Glycol, ethylene	HMDB
Poly(ethylene glycol)	HMDB
Polyethylene oxide	HMDB
Poly(ethylene oxide)	HMDB
Polyoxyethylene	HMDB
Poly(oxyethylene)	HMDB
PEG	HMDB
PEO	HMDB
POE	HMDB
Alkox	HMDB
Carbowax	HMDB
Carbowax sentry	HMDB
Macrogol	HMDB
MiraLax	HMDB
Α,ω-hydroxypoly(ethylene oxide)	HMDB
Α-hydro-ω-hydroxypoly(oxy-1,2-ethanediyl)	HMDB
Α-hydro-ω-hydroxypoly(oxyethylene)	HMDB
alpha,Omega-hydroxypoly(ethylene oxide)	HMDB
alpha-Hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)	HMDB
alpha-Hydro-omega-hydroxypoly(oxyethylene)	HMDB
Ethylene glycol homopolymer	HMDB
Ethylene glycol polymer	HMDB
Ethylene oxide polymer	HMDB
Ethylene polyoxide	HMDB
Ethylene glycol	HMDB
Polyethylene glycol	HMDB

Molecular Formula

C₂H₆O₂

Average Mass

62.0678

Monoisotopic Mass

62.036779436

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]OCCO[H]

InChI Identifier

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

InChI Key

LYCAIKOWRPUZTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

1,2-diol
Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycol (CHEBI:30742 )
ethanediol (CHEBI:30742 )
a glycol (GLYCOL )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	950 g/L	ALOGPS
logP	-1.5	ALOGPS
logS	1.18	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-3f04f129d6a8c819d7bc	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-eaa1e5b7b88211fa7edb	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-dcef056f352184a24448	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-3f04f129d6a8c819d7bc	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-eaa1e5b7b88211fa7edb	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-dcef056f352184a24448	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-9000000000-7d7e99366b74aa908fb5	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9300000000-1cb14d2c8cf1747328eb	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-1d69e3daf74c74648262	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-7060d349c304512b9f75	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-3bc95e388ddb6eadd69d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-c649f289b243e440bfa9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-7d8813644ca43096609f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000000000-17eed3caf789fe508145	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-bc322895724fc86f7dc0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-8057e63671cfd392ae43	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f589ce99213e8dfb1d61	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-8eeb88a032ec50107369	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-00ba25458eb6c0cc2940	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-00ba25458eb6c0cc2940	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-2fa6f85cb914a856ccc3	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010927	Glycolaldehyde	1,2-Ethanediol	Not Available	Lactaldehyde reductase (glycolaldehyde)	VMH	30371894
MMDBr0016455	4-[(2-hydroxyethoxy)carbonyl]benzoic acid	1,2-Ethanediol	Mono(2-hydroxyethyl) terephthalate hydrolase	Hydrolysis of bond	RHEA	34755880
MMDBr0016456	4-[(2-hydroxyethoxy)carbonyl]benzoic acid	1,2-Ethanediol	Mono(2-hydroxyethyl) terephthalate hydrolase	Hydrolysis of bond	RHEA	34755880

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	21	Pig ; Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	13	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	18	Human feces; Human stool	Metabolic reconstruction
Bacteria	Firmicutes	39	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	1	Human ; Human feces	Metabolic reconstruction
Bacteria/NULL	Proteobacteria	1	Pig ; Human feces; Human	Metabolic reconstruction
Bacteria/NULL	nah	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

HMDB0037790

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Ethylene_Glycol

METLIN ID

Not Available

PubChem Compound

174

PDB ID

EDO

ChEBI ID

30742

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Estrela C, Pesce HF: Chemical analysis of the formation of calcium carbonate and its influence on calcium hydroxide pastes in connective tissue of the dog--Part II. Braz Dent J. 1997;8(1):49-53. [PubMed:9485637 ]
Tonini M: Polyethylene glycol as a non-absorbable prokinetic agent in the lower gastrointestinal tract. Ital J Gastroenterol Hepatol. 1999 Nov;31 Suppl 3:S238-41. [PubMed:10726226 ]
Armstead WM: Role of altered cyclooxygenase metabolism in impaired cerebrovasodilation to nociceptin/orphanin FQ following brain injury. Brain Res Bull. 2000 Dec;53(6):807-12. doi: 10.1016/s0361-9230(00)00417-2. [PubMed:11179847 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Carreira Cde M, dos Santos SS, Jorge AO, Lage-Marques JL: Antimicrobial effect of intracanal substances. J Appl Oral Sci. 2007 Oct;15(5):453-8. doi: 10.1590/s1678-77572007000500015. [PubMed:19089178 ]
Pashankar DS: Childhood constipation: evaluation and management. Clin Colon Rectal Surg. 2005 May;18(2):120-7. doi: 10.1055/s-2005-870894. [PubMed:20011352 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1,2-Ethanediol (MMDBc0049792)

MOL for #<Metabolite:0x000055c79c18c6d0>

3D MOL for #<Metabolite:0x000055c79c18c6d0>

3D SDF for #<Metabolite:0x000055c79c18c6d0>

3D-SDF for #<Metabolite:0x000055c79c18c6d0>

PDB for #<Metabolite:0x000055c79c18c6d0>

3D PDB for #<Metabolite:0x000055c79c18c6d0>

SMILES for #<Metabolite:0x000055c79c18c6d0>

INCHI for #<Metabolite:0x000055c79c18c6d0>

Structure for #<Metabolite:0x000055c79c18c6d0>

3D Structure for #<Metabolite:0x000055c79c18c6d0>