Showing Compound Indolylacryloylglycine (FDB023799)

Record Information

Version

1.0

Creation date

2011-09-21 00:34:53 UTC

Update date

2019-11-26 03:21:10 UTC

Primary ID

FDB023799

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Indolylacryloylglycine

Description

Indolylacryloylglycine 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. Indolylacryloylglycine has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make indolylacryloylglycine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Indolylacryloylglycine.

CAS Number

3475-68-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-{[(2E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-en-1-ylidene]amino}acetate	Generator, HMDB
IAG	HMDB
Indole-3-acryloyl-glycine	HMDB
Indoleacrylic glycine	HMDB
Indolyl acryloylglycine	HMDB
Indolyl-3-acryloylglycine	MeSH, HMDB
Indolylacryloylglycine	MeSH
Indolylacryloylglycine, (e)-isomer	MeSH, HMDB
N-(3-(1-indol-3-yl)-1-oxo-2-Propenyl)glycine	HMDB
N-(3-(1-Indol-3-yl)-1-oxo-2-propenyl)glycine	hmdb

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.47 m³·mol⁻¹	ChemAxon
Polarizability	25.58 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

C13H12N2O3

IUPAC name

2-{[(2E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-en-1-ylidene]amino}acetic acid

InChI Identifier

InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+

InChI Key

DUIFVCFSAWHIOD-AATRIKPKSA-N

Isomeric SMILES

OC(=O)CNC(=O)\C=C\C1=CNC2=CC=CC=C12

Average Molecular Weight

244.246

Monoisotopic Molecular Weight

244.08479226

Classification

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
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

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

Type	Description	Splash Key	View
Predicted GC-MS	Indolylacryloylglycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-1910000000-af9421f979b84f7c1d21	Spectrum
Predicted GC-MS	Indolylacryloylglycine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-5920000000-34a6af95e2fa1e07e867	Spectrum
Predicted GC-MS	Indolylacryloylglycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-4590000000-bfd50d5180c6bd14c6cd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9710000000-8b4ac64ee5199a960b5e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056u-7900000000-12988d991d4fb8d3f60c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0190000000-4a969f2be20f7b81f7fb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-6890000000-d7bb4b025f6e9caddfc7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9400000000-0ac0d883ab78f58631e6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-0960000000-27152d1fd1bb75d52117	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-2920000000-95b20ae472699500646a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-e1ada5cb92852f044560	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0190000000-d2eeedccf34de3bbcbb5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0910000000-19365eb3817e6e25ff6f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-e7f97c6d0f9554f2ee7a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4521424

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5370648

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB06005

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 Indolylacryloylglycine (FDB023799)

Structure for FDB023799 (Indolylacryloylglycine)