Milk Composition Database: Showing metabocard for Ethylenediaminetetraacetic acid (BMDB0062100)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:50:41 UTC

Update Date

2020-03-13 17:33:39 UTC

MCDB ID

BMDB0062100

Secondary Accession Numbers

BMDB62100

Metabolite Identification

Common Name

Ethylenediaminetetraacetic acid

Description

Edetic acid, also known as edta or edetate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Edetic acid is a drug which is used for the reduction of blood levels and depot stores of lead in lead poisoning (acute and chronic) and lead encephalopathy, in both pediatric populations and adults. Edetic acid exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule. Edetic acid is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Ethylenedinitrilo)tetraacetic acid, ion(4-)	ChEBI
2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate	ChEBI
Acide edetique	ChEBI
Acide ethylenediaminetetracetique	ChEBI
Acido edetico	ChEBI
Acidum edeticum	ChEBI
EDTA	ChEBI
EDTA, ion(4-)	ChEBI
Ethylenediaminetetraacetate	ChEBI
H4EDta	ChEBI
N,N'-1,2-ethane diylbis-(N-(carboxymethyl)glycine)	ChEBI
{[-(bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetIC ACID	ChEBI
Ethylenediaminetetraacetic acid	Kegg
Versene acid	Kegg
(Ethylenedinitrilo)tetraacetate, ion(4-)	Generator
2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid	Generator
{[-(bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetate	Generator
Edetate	Generator
CaEDTA	HMDB
Calcium disodium edetate	HMDB
Calcium disodium versenate	HMDB
Edetate calcium	HMDB
Edetate calcium disodium	HMDB
EDT	HMDB
Acid, ethylenedinitrilotetraacetic	HMDB
Calcium tetacine	HMDB
Copper edta	HMDB
EDTA, disodium	HMDB
EDTA, distannous	HMDB
Edathamil	HMDB
Edetates	HMDB
Edetic acid, dipotassium salt	HMDB
Edetic acid, disodium salt, dihydrate	HMDB
Edetic acid, disodium, magnesium salt	HMDB
Edetic acid, magnesium salt	HMDB
Ethylenedinitrilotetraacetic acid	HMDB
N,N'-1,2-ethanediylbis(N-(carboxymethyl)glycine)	HMDB
Potassium edta	HMDB
Chromium edta	HMDB
Coprin	HMDB
Dinitrilotetraacetate, ethylene	HMDB
Disodium ethylene dinitrilotetraacetate	HMDB
Distannous edta	HMDB
EDTA, chromium	HMDB
EDTA, dicobalt	HMDB
EDTA, gallium	HMDB
EDTA, magnesium disodium	HMDB
Edetate disodium calcium	HMDB
Edetic acid, disodium salt	HMDB
Edetic acid, monosodium salt	HMDB
Edetic acid, potassium salt	HMDB
Gallium edta	HMDB
Tetacine, calcium	HMDB
Versene	HMDB
Acid, ethylenediaminetetraacetic	HMDB
Calcitetracemate, disodium	HMDB
Chelaton 3	HMDB
Dinitrilotetraacetate, disodium ethylene	HMDB
Disodium edta	HMDB
EDTA, copper	HMDB
Edetic acid, sodium salt	HMDB
Ethylene dinitrilotetraacetate, disodium	HMDB
Stannous edta	HMDB
Tetracemate	HMDB
Versenate	HMDB
Versenate, calcium disodium	HMDB
Acid, edetic	HMDB
Dicobalt edta	HMDB
Disodium calcitetracemate	HMDB
Disodium versenate, calcium	HMDB
EDTA, potassium	HMDB
EDTA, stannous	HMDB
Edetate, calcium disodium	HMDB
Edetic acid, calcium salt	HMDB
Edetic acid, calcium, sodium salt	HMDB
Edetic acid, chromium salt	HMDB
Edetic acid, disodium, monopotassium salt	HMDB
Edetic acid, monopotassium salt	HMDB
Ethylene dinitrilotetraacetate	HMDB
Magnesium disodium edta	HMDB
Edetic acid	ChEBI

Chemical Formula

C₁₀H₁₆N₂O₈

Average Molecular Weight

292.2426

Monoisotopic Molecular Weight

292.090665498

IUPAC Name

2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid

Traditional Name

edta

CAS Registry Number

62-33-9

SMILES

OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

InChI Key

KCXVZYZYPLLWCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethylenediamine derivative (CHEBI:42191 )
polyamino carboxylic acid (CHEBI:42191 )
tetracarboxylic acid (CHEBI:42191 )

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	-1.2	ALOGPS
logP	-4.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	62.35 m³·mol⁻¹	ChemAxon
Polarizability	25.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0f6x-2971000000-52370879752b5b63ccc2	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0f6x-2971000000-52370879752b5b63ccc2	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3930000000-da498c10e1988a598601	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-00dl-9253520000-45cc304de47f6d8bb25f	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0007-0190000000-ff2f56ae902dbe88ddae	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1970000000-6acfba9be031774d58fd	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w2i-4980000000-7fb5e96677fc6ff6c029	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-fdc1ce0a492732d97d45	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0290000000-6ea2ca75f62b63f02ce2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-8920000000-d825f98fdc0554f6dc69	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0190000000-c31f2cd2d6c009257aef	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-7aeb329bb5d0bb75f7c8	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ika-4900000000-f34d98ee3d0ba2dd49e4	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-5ff618f36425e9cee334	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-0290000000-9e41e44730ef5a58a845	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-6900000000-20eadce392ac9f0f0acd	2021-10-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 23438684	details

External Links

HMDB ID

HMDB0015109

DrugBank ID

DB00974

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5826

KEGG Compound ID

C00284

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Edetate

METLIN ID

Not Available

PubChem Compound

6049

PDB ID

EDT

ChEBI ID

42191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]

Showing metabocard for Ethylenediaminetetraacetic acid (BMDB0062100)

Structure for BMDB0062100 (Ethylenediaminetetraacetic acid)