Showing Compound Ammonium citrate, dibasic (FDB008943)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:20 UTC

Update date

2018-05-28 23:20:36 UTC

Primary ID

FDB008943

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ammonium citrate, dibasic

Description

Ammonium citrate, dibasic, also known as ammonium hydrogen citrate or citric acid diammonium salt, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Ammonium citrate, dibasic is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

3012-65-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Hydroxy-1,2,3-propanetricarboxylate, diammonium salt	Generator
2-Hydroxy-1,2,3-propanetricarboxylic acid, diammonium salt	ChEBI
Ammonium citrate dibasic	ChEBI
Ammonium citrate, dibasic	ChEBI
Ammonium citrate, dibasic, acs	biospider
Ammonium citric acid dibasic	Generator
Ammonium citric acid, dibasic	Generator
Ammonium hydrogen citrate	ChEBI
Ammonium hydrogen citric acid	Generator
Ammonium monohydrogen citrate	ChEBI

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	265 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-1.3	ChemAxon
logS	0.07	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.3 m³·mol⁻¹	ChemAxon
Polarizability	14.66 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

C6H14N2O7

IUPAC name

diammonium 3-carboxy-3-hydroxypentanedioate

InChI Identifier

InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3

InChI Key

YXVFQADLFFNVDS-UHFFFAOYSA-N

Isomeric SMILES

[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O

Average Molecular Weight

226.1846

Monoisotopic Molecular Weight

226.080100812

Classification

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Hydroxy acid
Alpha-hydroxy acid
Tertiary alcohol
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ammonium salt (CHEBI:63076 )
citrate salt (CHEBI:63076 )

Ontology

Cytoplasm

Cell and elements:

Extracellular

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	500 mg/mL	MERCK INDEX (1996)
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	Ammonium citrate, dibasic, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-4690000000-dd2364264def4936eb44	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-3566c06a35f4abf7aae5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-3566c06a35f4abf7aae5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0090000000-3566c06a35f4abf7aae5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-58d0ef05e1dd57e1c480	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-58d0ef05e1dd57e1c480	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0090000000-58d0ef05e1dd57e1c480	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13710713

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32172

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

176

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 Ammonium citrate, dibasic (FDB008943)

Structure for FDB008943 (Ammonium citrate, dibasic)