MiMeDB: Showing metabocard for Acetamide (MMDBc0033544)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:52:57 UTC

Update Date

2022-08-31 22:36:41 UTC

MiMeDB ID

MMDBc0033544

Metabolite Identification

Common Name

Acetamide

Description

Acetamide is found in red beetroot. Acetamide (or acetic acid amide or ethanamide), CH3CONH2, the amide of acetic acid, is a white crystalline solid in pure form. It is produced by dehydrating ammonium acetate

Structure

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

Synonyms

Value	Source
Acetamid	ChEBI
Acetic acid amide	ChEBI
Azetamid	ChEBI
CH3CONH2	ChEBI
Essigsaeureamid	ChEBI
Ethanamid	ChEBI
Ethanamide	ChEBI
Methanecarboxamide	ChEBI
Acetate amide	Generator
Acetimidic acid	HMDB
ACM	HMDB
Amid kyseliny octove	HMDB
Acetamide, monosodium salt	MeSH, HMDB

Chemical Formula

C₂H₅NO

Average Molecular Weight

59.0672

Monoisotopic Molecular Weight

59.037113787

IUPAC Name

acetamide

Traditional Name

acetamide

CAS Registry Number

60-35-5

SMILES

CC(N)=O

InChI Identifier

InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

InChI Key

DLFVBJFMPXGRIB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboximidic acid (CHEBI:49028 )
a small molecule (ACETAMIDE )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	369 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1	ChemAxon
logS	0.8	ALOGPS
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.47 m³·mol⁻¹	ChemAxon
Polarizability	5.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-94d49b439405d0f3ad41	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-94d49b439405d0f3ad41	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9000000000-44ec47d45cbb6740fd6e	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
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-0a4i-9000000000-62a9b7d69257dd565e22	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-0a4i-9000000000-eca97902d04e534ac2d3	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, positive	splash10-0a4i-9000000000-51b4caaf1d8caa1dcd66	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-0a4i-9000000000-41fb86e31e458684dcc1	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 11V, positive	splash10-0a4i-9000000000-377e3699217c3ddf653e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-0a4l-9000000000-9ff14ca7216ed562a12b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, positive	splash10-0a4l-9000000000-c5d1fbf0f4ac79ba8500	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-052f-9000000000-6404591bd64c77b77610	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 15V, positive	splash10-052f-9000000000-cb5bcad9d2d9b6b736f2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-052f-9000000000-11dd3535e54d6ff8ef85	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 17V, positive	splash10-052f-9000000000-c49a0918dbfba17724c6	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 18V, positive	splash10-052f-9000000000-14175a412c1916e3d851	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 19V, positive	splash10-052f-9000000000-215f69c60943a78528a0	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-505a068d8b00d3030e68	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-0164236da39cd57f6f08	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c6fa97895f0c45a9186b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-0d3d5066ba65a1714c21	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-0d3d5066ba65a1714c21	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-a6a33bf7f6d8f960c8bf	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-3fadaee55485aba6adcd	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c8d15248967cca08c9c5	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-9000000000-5361b148690025f74837	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9000000000-a69a370c97bfa9746f6d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-87bbaed151efac084591	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-245f2dcb7e62391b1c0a	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, D₂O, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, D₂O, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
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
Fungi	Ascomycota	3	Human Feces	Unknown;
	Proteobacteria	52	Human Feces; Human	Metabolic reconstruction
	Verrucomicrobia	1	Human	Metabolic reconstruction
	Synergistetes	2	Human Feces	Metabolic reconstruction
	Firmicutes	113	Human Feces; Human	Metabolic reconstruction
	Actinobacteria	17	Human Feces	Metabolic reconstruction;
	Bacteroidetes	11	Human ; Human Feces	Metabolic reconstruction
	Spirochaetes	1	Human Feces	Metabolic reconstruction
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	1	Human Feces	Metabolic reconstruction
	Euryarchaeota	2	Human Feces	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Plant	Root	Beta vulgaris var. rubra	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						HMDB		details
Human	Detected and Quantified	9.6	5.4	Adult (>18 years old)	Female	Early preeclampsia	HMDB	22494326	details
Human	Detected and Quantified	11.9	7.8	Adult (>18 years old)	Female	Late-onset preeclampsia	HMDB	23159745	details
Human	Detected and Quantified	10.0	6.3	Adult (>18 years old)	Female	Pregnancy	HMDB	22494326	details
Human	Detected and Quantified	16.1	6.4	Adult (>18 years old)	Female	Pregnancy	HMDB	23159745	details
Human	Detected and Quantified	6.4	4.9	Adult (>18 years old)	Female	Pregnancy	HMDB	23313728	details
Human	Detected and Quantified	7.78	5.04	Adult (>18 years old)	Female	Pregnancy	HMDB	24704061	details
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	17314143	details

External Links

HMDB ID

HMDB0031645

DrugBank ID

DB02736

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acetamide

METLIN ID

Not Available

PubChem Compound

178

PDB ID

Not Available

ChEBI ID

27856

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yalcin I, Kaymakcioglu BK, Oren I, Sener E, Temiz O, Akin A, Altanlar N: Synthesis and microbiological activity of some novel N-(2-hydroxyl-5-substitutedphenyl)benzacetamides, phenoxyacetamides and thiophenoxyacetamides as the possible metabolites of antimicrobial active benzoxazoles. Farmaco. 1997 Nov;52(11):685-9. [PubMed:9550095 ]
Muri EM, Williamson JS: Anti-Helicobacter pylori agents. An update. Mini Rev Med Chem. 2004 Feb;4(2):201-6. doi: 10.2174/1389557043487475. [PubMed:14965292 ]
Jawed H, Shah SU, Jamall S, Simjee SU: N-(2-hydroxy phenyl) acetamide inhibits inflammation-related cytokines and ROS in adjuvant-induced arthritic (AIA) rats. Int Immunopharmacol. 2010 Aug;10(8):900-5. doi: 10.1016/j.intimp.2010.04.028. Epub 2010 May 7. [PubMed:20452462 ]
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..

Showing metabocard for Acetamide (MMDBc0033544)

MOL for #<Metabolite:0x0000564abed16ca8>

3D MOL for #<Metabolite:0x0000564abed16ca8>

3D SDF for #<Metabolite:0x0000564abed16ca8>

3D-SDF for #<Metabolite:0x0000564abed16ca8>

PDB for #<Metabolite:0x0000564abed16ca8>

3D PDB for #<Metabolite:0x0000564abed16ca8>

SMILES for #<Metabolite:0x0000564abed16ca8>

INCHI for #<Metabolite:0x0000564abed16ca8>

Structure for #<Metabolite:0x0000564abed16ca8>

3D Structure for #<Metabolite:0x0000564abed16ca8>