MiMeDB: Showing metabocard for 2-Aminobut-2-enoate (MMDBc0031900)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:54:07 UTC

Update Date

2022-08-31 18:25:52 UTC

Metabolite ID

MMDBc0031900

Metabolite Identification

Common Name

2-Aminobut-2-enoate

Description

Conjugate base of 2-aminobut-2-enoic acid

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-2-Aminobut-2-enoic acid	ChEBI
(Z)-Dehydrobutyrine	ChEBI
(Z)2,3-Didehydrobutyrine	ChEBI
2-Ammoniobut-2-enoate	ChEBI
Anhydrothreonine	ChEBI
(2Z)-2-Aminobut-2-enoate	Generator
2-Ammoniobut-2-enoic acid	Generator
a,b-Dehydroaminobutyrate	Generator
a,b-Dehydroaminobutyric acid	Generator
alpha,beta-Dehydroaminobutyrate	Generator
Α,β-dehydroaminobutyrate	Generator
Α,β-dehydroaminobutyric acid	Generator
alpha,beta-Dehydroaminobutyric acid	ChEBI
2-Aminobut-2-enoic acid	Generator
a,b-DHABA	MeSH
alpha, beta-Dehydroaminobutyric acid	MeSH
alpha, beta-Dehydroaminobutyric acid, (e)-isomer	MeSH

Molecular Formula

C₄H₇NO₂

Average Mass

101.1039

Monoisotopic Mass

101.047678473

IUPAC Name

(2Z)-2-aminobut-2-enoic acid

Traditional Name

Z-dehydrobutyrine

CAS Registry Number

71018-10-5

SMILES

C\C=C(/N)C(O)=O

InChI Identifier

InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-

InChI Key

PAWSVPVNIXFKOS-IHWYPQMZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Unsaturated fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Enamine
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dehydroamino acid (CHEBI:18820 )
threonine derivative (CHEBI:18820 )
Amino fatty acids (C17234 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	188 g/L	ALOGPS
logP	0.26	ALOGPS
logP	-2.5	ChemAxon
logS	0.27	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	8.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	26.59 m³·mol⁻¹	ChemAxon
Polarizability	9.75 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-9200000000-c0316113ab7015d6e1f2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-54a3fe3b45654f66a2c1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-8d871dc458743ae66dc0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-4900000000-dc956c23c91dd13ef355	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-9500000000-580439f60c052759d0bc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-9000000000-7182f1e4996b02cd2950	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Not Available

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; Human stool	Unknown

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

External Links

HMDB ID

Not Available

DrugBank ID

DB03720

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17234

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6449989

PDB ID

Not Available

ChEBI ID

18820

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for 2-Aminobut-2-enoate (MMDBc0031900)

MOL for #<Metabolite:0x00007fed14df6e58>

3D MOL for #<Metabolite:0x00007fed14df6e58>

3D SDF for #<Metabolite:0x00007fed14df6e58>

3D-SDF for #<Metabolite:0x00007fed14df6e58>

PDB for #<Metabolite:0x00007fed14df6e58>

3D PDB for #<Metabolite:0x00007fed14df6e58>

SMILES for #<Metabolite:0x00007fed14df6e58>

INCHI for #<Metabolite:0x00007fed14df6e58>

Structure for #<Metabolite:0x00007fed14df6e58>

3D Structure for #<Metabolite:0x00007fed14df6e58>