Showing Compound indole-3-acetyl-methionine (FDB030929)

Record Information

Version

1.0

Creation date

2015-05-07 20:32:35 UTC

Update date

2019-11-26 03:21:57 UTC

Primary ID

FDB030929

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

indole-3-acetyl-methionine

Description

Indole-3-acetyl-methionine is also known as iaa-met. Indole-3-acetyl-methionine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Indole-3-acetyl-methionine can be found in a number of food items such as arctic blackberry, garlic, wax gourd, and chicory roots, which makes indole-3-acetyl-methionine a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
IAA-met	MetaCyc
Indole-3-acetyl-met	MetaCyc
N-[1-Carboxy-3-(methylsulfanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidic acid	Generator
N-[1-Carboxy-3-(methylsulphanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidate	Generator
N-[1-Carboxy-3-(methylsulphanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidic acid	Generator

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.82	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.68 m³·mol⁻¹	ChemAxon
Polarizability	31.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H17N2O3S

IUPAC name

2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate

InChI Identifier

InChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1

InChI Key

YPMYDSHISNOZST-UHFFFAOYSA-M

Isomeric SMILES

CSCCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O

Average Molecular Weight

305.37

Monoisotopic Molecular Weight

305.096537169

Classification

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Thia fatty acid
Fatty acyl
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Dialkylthioether
Thioether
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-11228 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-6195000000-f03f850485f7407b73bb	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9330000000-3bc198ba8a3ecb6daa73	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9400000000-98c5183e55ebaeca155e	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound indole-3-acetyl-methionine (FDB030929)

Structure for FDB030929 (indole-3-acetyl-methionine)