Bovine Metabolome Database: Showing metabocard for Maleamate (BMDB0109738)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-06 19:44:45 UTC

Update Date

2020-05-07 14:45:28 UTC

BMDB ID

BMDB0109738

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Maleamate

Description

maleamic acid, also known as maleic monoamide or maleamate, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. maleamic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-3-Carbamoyl acrylic acid	ChEBI
(Z)-4-Amino-4-oxo-2-butenoic acid	ChEBI
Maleic monoamide	ChEBI
(Z)-3-Carbamoyl acrylate	Generator
(Z)-4-Amino-4-oxo-2-butenoate	Generator
Maleamate	Generator
Maleic acid monoamide	MeSH

Chemical Formula

C₄H₅NO₃

Average Molecular Weight

115.0874

Monoisotopic Molecular Weight

115.026943031

IUPAC Name

(2Z)-3-(C-hydroxycarbonimidoyl)prop-2-enoic acid

Traditional Name

maleic monoamide

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=N

InChI Identifier

InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-

InChI Key

FSQQTNAZHBEJLS-UPHRSURJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Straight chain fatty acid
Unsaturated fatty acid
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid monoamide (CHEBI:29045 )
alpha,beta-unsaturated monocarboxylic acid (CHEBI:29045 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.75	ALOGPS
logP	-2.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-0.25	ChemAxon
pKa (Strongest Basic)	12.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.37 m³·mol⁻¹	ChemAxon
Polarizability	9.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0f7o-5930000000-85f559d94cc15d29f419	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0f89-4932000000-9f856b740c7560cfa8d3	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0006-6970000000-925923d0e42da787fcb7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9100000000-fead78a6965960ced296	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-9000000000-29823b144facf0aba524	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0umi-9000000000-6b66917df90b4ccd1c49	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-5900000000-8be19fb77bcb12ed66d0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01vn-9300000000-0c7ba3b2b8441f764950	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-2d6d19c0d0b39217c0da	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver
Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01596

BioCyc ID

MALEAMATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280451

PDB ID

Not Available

ChEBI ID

29045

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Maleamate (BMDB0109738)

Structure for BMDB0109738 (Maleamate)