Showing Compound Glutamic acid (FDB012536)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:13 UTC

Update date

2019-11-26 03:07:00 UTC

Primary ID

FDB012536

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glutamic acid

Description

DL-Glutamate, also known as E or DL-glutamic acid, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. DL-Glutamate is a very strong basic compound (based on its pKa). DL-Glutamate exists in all living organisms, ranging from bacteria to humans. DL-Glutamate is found, on average, in the highest concentration within a few different foods, such as red bell peppers, milk (cow), and wheats and in a lower concentration in saskatoon berries, oats, and swiss chards. DL-Glutamate has also been detected, but not quantified in, a few different foods, such as apples, broccoli, and lettuces. This could make DL-glutamate a potential biomarker for the consumption of these foods.

CAS Number

6899-05-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Aminoglutaric acid	ChEBI
DL-Glutamic acid	ChEBI
DL-Glutaminic acid	ChEBI
E	ChEBI
Glu	ChEBI
Glutamate	ChEBI
Glutaminic acid	ChEBI
Glutaminsaeure	ChEBI
2-Aminoglutarate	Generator
DL-Glutaminate	Generator
Glutamic acid	Generator
Glutaminate	Generator
D-Glutamate	HMDB
L Glutamate	HMDB
L Glutamic acid	HMDB
D Glutamate	HMDB
Glutamate, potassium	HMDB
Glutamic acid, (D)-isomer	HMDB
L-Glutamate	HMDB
L-Glutamic acid	HMDB
Aluminum L glutamate	HMDB
Aluminum L-glutamate	HMDB
L-Glutamate, aluminum	HMDB
Potassium glutamate	HMDB
DL-Glutamate	Generator
2-Aminopentanedioic acid, 9CI	db_source
E620	db_source
FEMA 3285	db_source

Predicted Properties

Property	Value	Source
Water Solubility	80.6 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-3.2	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.29 m³·mol⁻¹	ChemAxon
Polarizability	13.49 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

Chemical Formula

C5H9NO4

IUPAC name

2-aminopentanedioic acid

InChI Identifier

InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)

InChI Key

WHUUTDBJXJRKMK-UHFFFAOYSA-N

Isomeric SMILES

NC(CCC(O)=O)C(O)=O

Average Molecular Weight

147.1293

Monoisotopic Molecular Weight

147.053157781

Classification

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Glutamic acid and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-amino acid (CHEBI:18237 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 40.82%; H 6.17%; N 9.52%; O 43.50%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-a9f003887aee86656dc9	2014-09-20	View Spectrum
GC-MS	L-Glutamic acid hydrochloride, non-derivatized, GC-MS Spectrum	splash10-002b-0940000000-ef4582bb9263bdfba6cd	Spectrum
GC-MS	L-Glutamic acid hydrochloride, non-derivatized, GC-MS Spectrum	splash10-05fr-1900000000-ffc4d661283cf00cdeb8	Spectrum
GC-MS	L-Glutamic acid hydrochloride, non-derivatized, GC-MS Spectrum	splash10-002b-0940000000-ef4582bb9263bdfba6cd	Spectrum
GC-MS	L-Glutamic acid hydrochloride, non-derivatized, GC-MS Spectrum	splash10-05fr-1900000000-ffc4d661283cf00cdeb8	Spectrum
Predicted GC-MS	L-Glutamic acid hydrochloride, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0k9x-9300000000-a43e0122a45b9abf09d6	Spectrum
Predicted GC-MS	L-Glutamic acid hydrochloride, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9520000000-b2bc58c49d6c26b455c3	Spectrum
Predicted GC-MS	L-Glutamic acid hydrochloride, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0ufs-0900000000-1c5ddec3198a6dd6f0f5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0900000000-c23ea6e031c1e4930944	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0900000000-dfbb29e9a331e253d85f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-3900000000-e514d6585bdf9bc9e803	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-9300000000-f36781f2872f0c748fcf	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-9000000000-f8b643434e08f4b8477a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0910000000-0cae73de7aafccd2b88c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001j-0900000000-4540874a0e2bf8f3dd2d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0900000000-cbb82b980b4695c335e3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-3900000000-a21b10181a571a52903d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-5900000000-7ac8323be081a359f516	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9510000000-c02c74d8cf00a9aafc84	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9100000000-2ce1c558d28c50a3e6c7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000t-0920000000-fc4e9b818816049b3eac	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-1900000000-c619c9c0aa5fa4776a9a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9300000000-f6470a0cfd89aa7eb825	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9700000000-b65a3cfe30f5568af901	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0930000000-dac6a530acd2a68c237d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0ue9-0900000000-64bc57b5310cb336bebe	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3900000000-58248bb2a0c7ddc905cf	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zgi-9600000000-076b628a6858a60a475f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-bd3823a5fab8a2d9b62c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-11233b5887638266e512	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fba-4900000000-1e8ea62e3fbd8467396f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9100000000-6c956e122b59de69a472	2015-04-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, D₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

611

Pubchem Substance ID

Not Available

ChEBI ID

18237

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HHT64-G:HHT64-G

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

Glutamic_acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

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

— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.
— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).

Showing Compound Glutamic acid (FDB012536)

Structure for FDB012536 (Glutamic acid)