Bovine Metabolome Database: Showing metabocard for N-Heptanoylglycine (BMDB0062218)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:20:07 UTC

Update Date

2020-04-22 15:51:37 UTC

BMDB ID

BMDB0062218

Secondary Accession Numbers

BMDB62218

Metabolite Identification

Common Name

N-Heptanoylglycine

Description

N-Heptanoylglycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Heptanoylglycine is possibly soluble (in water) and a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Heptanoylamino)acetic acid	ChEBI
2-(Heptanoylamino)acetic acid	ChEBI
N-(1-Oxoheptyl)glycine	ChEBI
N-(Carboxymethyl)heptanamide	ChEBI
(Heptanoylamino)acetate	Generator
2-(Heptanoylamino)acetate	Generator

Chemical Formula

C₉H₁₇NO₃

Average Molecular Weight

187.2362

Monoisotopic Molecular Weight

187.120843415

IUPAC Name

2-[(1-hydroxyheptylidene)amino]acetic acid

Traditional Name

[(1-hydroxyheptylidene)amino]acetic acid

CAS Registry Number

23783-23-5

SMILES

CCCCCCC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)

InChI Key

RNFCYFVPNIXAHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty amide (CHEBI:74433 )
N-acylglycine (CHEBI:74433 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

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	1.64	ALOGPS
logP	1.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49 m³·mol⁻¹	ChemAxon
Polarizability	21.03 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 29565828	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0013010

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029243

KNApSAcK ID

Not Available

Chemspider ID

9107408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10932172

PDB ID

Not Available

ChEBI ID

74433

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]

Showing metabocard for N-Heptanoylglycine (BMDB0062218)

Structure for BMDB0062218 (N-Heptanoylglycine)