MiMeDB: Showing metabocard for 1,1-Diethoxy ethane (MMDBc0033417)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:43 UTC

Update Date

2024-09-29 03:18:26 UTC

Metabolite ID

MMDBc0033417

Metabolite Identification

Common Name

1,1-Diethoxy ethane

Description

1,1-Diethoxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Diethoxyethane is a sweet, cream, and earthy tasting compound. 1,1-Diethoxyethane has been detected, but not quantified in, several different foods, such as apples (Malus pumila), garden onions (Allium cepa), grape wine, and prickly pears (Opuntia). This could make 1,1-diethoxyethane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,1-Diethoxyethane.

Structure

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

Synonyms

Value	Source
1, 1-Diethoxyethane	HMDB
1,1-Diaethoxy-aethan	HMDB
1,1-Diethoxy-ethaan	HMDB
1,1-Diethoxy-ethane	HMDB
1,1-Diethoxyacetal	HMDB
1,1-Dietossietano	HMDB
Acetaal	HMDB
Acetal	HMDB
Acetal (acetaldehyde diethyl acetal)	HMDB
Acetal diethylique	HMDB
Acetal homopolymer resin	HMDB
Acetal resin	HMDB
Acetaldehyde diethyl acetal	HMDB
Acetaldehyde ethyl acetal	HMDB
Acetaldehyde, diethyl acetal	HMDB
Acetale	HMDB
Aceton NS	HMDB
Acetron GP	HMDB
AT-20GF	HMDB
cadco Acetal	HMDB
Capsicum annuum L	HMDB
CH3CH(OC2H5)2	HMDB
Delrin 100	HMDB
Delrin 100af, 500af	HMDB
Delrin 100ST	HMDB
Delrin 107	HMDB
Delrin 150Sa	HMDB
Delrin 500	HMDB
Delrin 500T	HMDB
Delrin 507	HMDB
Delrin 550Sa	HMDB
Delrin 570	HMDB
Delrin 900	HMDB
Delrin af blend	HMDB
Diaethylacetal	HMDB
Diethoxy-1,1-ethane	HMDB
Diethoxy-ethane	HMDB
Diethyl acetal	HMDB
Diethylacetal	HMDB
Electrafil J-80/cf/10/tf/10	HMDB
Ethane, 1,1-diethoxy-, homopolymer	HMDB
Ethylidene diethyl ether	HMDB
Ethylidenediethyl ether	HMDB
Ethylidine diethyl ether	HMDB
FEMA 2002	HMDB
Polyacetal	HMDB
Thermocomp KB-1008	HMDB
1,1- Diethoxyethane	MeSH

Molecular Formula

C₆H₁₄O₂

Average Mass

118.1742

Monoisotopic Mass

118.099379692

IUPAC Name

1,1-diethoxyethane

Traditional Name

1,1-diethoxyethane

CAS Registry Number

75-07-0

SMILES

CCOC(C)OCC

InChI Identifier

InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

InChI Key

DHKHKXVYLBGOIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	27.4 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.13	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.2 m³·mol⁻¹	ChemAxon
Polarizability	14.11 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a15185ca3da2eb72c9dd	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9000000000-3b353ea9f033af3d7ad3	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9400000000-516028f89361714358f7	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-6582cb6aae4d8aeab82a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-1f9d4f5641ee98603aa4	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9100000000-7effe9459ca9da9eed08	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a15185ca3da2eb72c9dd	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9000000000-3b353ea9f033af3d7ad3	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9400000000-516028f89361714358f7	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-6582cb6aae4d8aeab82a	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-1f9d4f5641ee98603aa4	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9100000000-7effe9459ca9da9eed08	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-9000000000-7a533ffac0916e855eb5	2016-09-22	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, Negative	splash10-014i-4900000000-5a42c2c1f496d2219a26	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9800000000-6c9f047b6866d8a9ae27	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006w-9000000000-bce62bdca4639d7f46fb	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05g0-9000000000-c392373f19f1f0fd2663	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-381aa0538e4050537029	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ow-9000000000-e757966e0d247425da5e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-d7c42e9c498c7007c294	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r2-9200000000-1151fc8fea5c70a334d1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9000000000-445a84c0043f25b98c3d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9000000000-5aaa9d672f0bdef6d0b8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-9000000000-35a559d5879fc02b84eb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9000000000-c9b53242c3f4210a2f3a	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Endoplasmic reticulum
Extracellular
Mitochondria
Peroxisome

Biospecimen Locations

Adrenal Medulla
Blood
Brain
Cerebrospinal Fluid (CSF)
Epidermis
Erythrocyte
Fibroblasts
Intestine
Kidney
Liver
Neuron
Ovary
Pancreas
Placenta
Platelet
Skeletal Muscle
Sweat
Testis
Thyroid Gland
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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Alcoholism	Increased	Association	Human Blood	HMDB	11958947
Aldehyde dehydrogenase deficiency	Increased	Association	Human Blood	HMDB	11958947

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	14	Human feces; Human saliva; Human supragingival plaque	Unknown
Bacteria	Actinobacteria	32	Human ; Cattle ; Human feces
Bacteria	Proteobacteria	150	Human ; Human feces; Turkey ; Human supragingival plaque; Human subgingival plaque; Human sputum; Sheep
Bacteria	Firmicutes	42	Human feces; Human ; Catfish ; Human saliva
Bacteria	Fusobacteria	1	Human ; Human feces
Bacteria	Bacteroidetes	3	Human ; Human feces
Bacteria	Chloroflexi	6
Bacteria	Spirochaetes	1
Bacteria	Deinococcus-thermus	1
Archaea	Euryarchaeota	1
Bacteria	Aquificae	2
Archaea/Archaea	Euryarchaeota	6
Bacteria	nah	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	Manually Annotated
Plant	Essence	Malus pumila	FooDB	Robert A. Flath, Dale Robert. Black, Dante G. Guadagni, William H. McFadden, and Thomas H. Schultz. Identification and Organoleptic Evaluation of Compounds in Delicious Apple Essence. J. Agric. Food Chem., 1967, 15 (1), pp 29-35. DOI: 10.1021/jf60149a032
Plant	Fruit	Opuntia	FooDB	Robert A. Flath, and Juan M. Takahashi. Volatile constituents of prickly pear (Opuntia ficus indica Mill., de Castilla variety). J. Agric. Food Chem., 1978, 26 (4), pp 835-837. DOI: 10.1021/jf60218a053
Plant	Bulb	Allium cepa	FooDB	DUKE

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	4.1	1.7			uM	Adult (>18 years old)	Both	Alcoholism	HMDB	11958947
Human Blood	Detected and Quantified	30.4	20.3			uM	Adult (>18 years old)	Both	Aldehyde dehydrogenase deficiency	HMDB	11958947
Human Sweat	Detected and Quantified	< 10				uM	Adult (60 years old)	Male	Normal	HMDB	22194922
Human Sweat	Detected and Quantified	< 10				uM	Adult (40 years old)	Male	Normal	HMDB	22194922
Human Urine	Detected and Quantified	2.6		0.8	4.2	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Cerebrospinal fluid (csf)	Detected and Quantified			27.0	51.3	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	7320160
Human Blood	Detected and Quantified	1.0	0.2			uM	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 Urine	Detected and Quantified	23.6		0.065	43.4	umol/mmol creatinine	Infant (0-1 year 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 Adrenal medulla	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Brain	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Erythrocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Ovary	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Pancreas	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Thyroid gland	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0031644

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008296

KNApSAcK ID

C00050423

Chemspider ID

13835836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,1-Diethoxyethane

METLIN ID

Not Available

PubChem Compound

7765

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Boyden TW, Silvert MA, Pamenter RW: Acetaldehyde acutely impairs canine testicular testosterone secretion. Eur J Pharmacol. 1981 Apr 9;70(4):571-6. doi: 10.1016/0014-2999(81)90369-1. [PubMed:7195339 ]
Nosova T, Jousimies-Somer H, Jokelainen K, Heine R, Salaspuro M: Acetaldehyde production and metabolism by human indigenous and probiotic Lactobacillus and Bifidobacterium strains. Alcohol Alcohol. 2000 Nov-Dec;35(6):561-8. doi: 10.1093/alcalc/35.6.561. [PubMed:11093962 ]
Matsuse H, Shimoda T, Fukushima C, Mitsuta K, Kawano T, Tomari S, Saeki S, Kondoh Y, Machida I, Obase Y, Asai S, Kohno S: Screening for acetaldehyde dehydrogenase 2 genotype in alcohol-induced asthma by using the ethanol patch test. J Allergy Clin Immunol. 2001 Nov;108(5):715-9. doi: 10.1067/mai.2001.118791. [PubMed:11692094 ]
Mascia MP, Maiya R, Borghese CM, Lobo IA, Hara K, Yamakura T, Gong DH, Beckstead MJ: Does acetaldehyde mediate ethanol action in the central nervous system? Alcohol Clin Exp Res. 2001 Nov;25(11):1570-5. [PubMed:11707631 ]
Latvala J, Melkko J, Parkkila S, Jarvi K, Makkonen K, Niemela O: Assays for acetaldehyde-derived adducts in blood proteins based on antibodies against acetaldehyde/lipoprotein condensates. Alcohol Clin Exp Res. 2001 Nov;25(11):1648-53. [PubMed:11707639 ]
Tyulina OV, Prokopieva VD, Dodd RD, Hawkins JR, Clay SW, Wilson DO, Boldyrev AA, Johnson P: In vitro effects of ethanol, acetaldehyde and fatty acid ethyl esters on human erythrocytes. Alcohol Alcohol. 2002 Mar-Apr;37(2):179-86. doi: 10.1093/alcalc/37.2.179. [PubMed:11912075 ]
Morozov IuE, Salomatin EM, Okhotin VE: [Brain acetaldehyde and ethanol: method of determination and diagnostic significance in ethanol poisoning]. Sud Med Ekspert. 2002 Mar-Apr;45(2):35-40. [PubMed:12063798 ]
Nishimura FT, Fukunaga T, Kajiura H, Umeno K, Takakura H, Ono T, Nishijo H: Effects of aldehyde dehydrogenase-2 genotype on cardiovascular and endocrine responses to alcohol in young Japanese subjects. Auton Neurosci. 2002 Nov 29;102(1-2):60-70. doi: 10.1016/s1566-0702(02)00206-0. [PubMed:12492137 ]
Hard ML, Iqbal U, Brien JF, Koren G: Binding of acetaldehyde to human and Guinea pig placentae in vitro. Placenta. 2003 Feb-Mar;24(2-3):149-54. doi: 10.1053/plac.2002.0891. [PubMed:12566241 ]
Takeuchi M, Watai T, Sasaki N, Choei H, Iwaki M, Ashizawa T, Inagaki Y, Yamagishi S, Kikuchi S, Riederer P, Saito T, Bucala R, Kameda Y: Neurotoxicity of acetaldehyde-derived advanced glycation end products for cultured cortical neurons. J Neuropathol Exp Neurol. 2003 May;62(5):486-96. doi: 10.1093/jnen/62.5.486. [PubMed:12769188 ]
Forn-Frias C, Sanchis-Segura C: [The possible role of acetaldehyde in the brain damage caused by the chronic consumption of alcohol]. Rev Neurol. 2003 Sep 1-15;37(5):485-93. [PubMed:14533100 ]
Nakamura K, Iwahashi K, Furukawa A, Ameno K, Kinoshita H, Ijiri I, Sekine Y, Suzuki K, Iwata Y, Minabe Y, Mori N: Acetaldehyde adducts in the brain of alcoholics. Arch Toxicol. 2003 Oct;77(10):591-3. doi: 10.1007/s00204-003-0465-8. Epub 2003 Sep 17. [PubMed:14574447 ]
Deitrich RA: Acetaldehyde: deja vu du jour. J Stud Alcohol. 2004 Sep;65(5):557-72. doi: 10.15288/jsa.2004.65.557. [PubMed:15536764 ]
Higuchi S, Matsushita S, Masaki T, Yokoyama A, Kimura M, Suzuki G, Mochizuki H: Influence of genetic variations of ethanol-metabolizing enzymes on phenotypes of alcohol-related disorders. Ann N Y Acad Sci. 2004 Oct;1025:472-80. doi: 10.1196/annals.1316.058. [PubMed:15542751 ]
Oba T, Maeno Y, Ishida K: Differential contribution of clinical amounts of acetaldehyde to skeletal and cardiac muscle dysfunction in alcoholic myopathy. Curr Pharm Des. 2005;11(6):791-80. doi: 10.2174/1381612053381891. [PubMed:15777233 ]
Yokoyama T, Saito K, Lwin H, Yoshiike N, Yamamoto A, Matsushita Y, Date C, Tanaka H: Epidemiological evidence that acetaldehyde plays a significant role in the development of decreased serum folate concentration and elevated mean corpuscular volume in alcohol drinkers. Alcohol Clin Exp Res. 2005 Apr;29(4):622-30. doi: 10.1097/01.alc.0000158842.24218.03. [PubMed:15834228 ]
Theruvathu JA, Jaruga P, Nath RG, Dizdaroglu M, Brooks PJ: Polyamines stimulate the formation of mutagenic 1,N2-propanodeoxyguanosine adducts from acetaldehyde. Nucleic Acids Res. 2005 Jun 21;33(11):3513-20. doi: 10.1093/nar/gki661. Print 2005. [PubMed:15972793 ]
Brooks PJ, Theruvathu JA: DNA adducts from acetaldehyde: implications for alcohol-related carcinogenesis. Alcohol. 2005 Apr;35(3):187-93. doi: 10.1016/j.alcohol.2005.03.009. [PubMed:16054980 ]
Burton A: Acetaldehyde links alcohol consumption to cancer. Lancet Oncol. 2005 Sep;6(9):643. doi: 10.1016/s1470-2045(05)70303-x. [PubMed:16161263 ]
Takeuchi M, Saito T: Cytotoxicity of acetaldehyde-derived advanced glycation end-products (AA-AGE) in alcoholic-induced neuronal degeneration. Alcohol Clin Exp Res. 2005 Dec;29(12 Suppl):220S-4S. doi: 10.1097/01.alc.0000190657.97988.c7. [PubMed:16385226 ]
Tyulina OV, Prokopieva VD, Boldyrev AA, Johnson P: Erythrocyte and plasma protein modification in alcoholism: a possible role of acetaldehyde. Biochim Biophys Acta. 2006 May;1762(5):558-63. doi: 10.1016/j.bbadis.2006.03.003. Epub 2006 Apr 3. [PubMed:16630710 ]
Salaspuro M: Microbial metabolism of ethanol and acetaldehyde and clinical consequences. Addict Biol. 1997 Jan;2(1):35-46. doi: 10.1080/13556219772840. [PubMed:26735439 ]
Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Showing metabocard for 1,1-Diethoxy ethane (MMDBc0033417)

MOL for #<Metabolite:0x00007fdb06d81600>

3D MOL for #<Metabolite:0x00007fdb06d81600>

3D SDF for #<Metabolite:0x00007fdb06d81600>

3D-SDF for #<Metabolite:0x00007fdb06d81600>

PDB for #<Metabolite:0x00007fdb06d81600>

3D PDB for #<Metabolite:0x00007fdb06d81600>

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INCHI for #<Metabolite:0x00007fdb06d81600>

Structure for #<Metabolite:0x00007fdb06d81600>

3D Structure for #<Metabolite:0x00007fdb06d81600>