CALCIUM DIASPARTATE TRIHYDRATE

First marketed in 1921

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C4H5NO4.Ca.2H.3H2O
Molecular Weight	358.313
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of CALCIUM DIASPARTATE TRIHYDRATE

Structure Search

SMILES

[H+].[H+].O.O.O.[Ca++].N[C@@H](CC([O-])=O)C([O-])=O.N[C@@H](CC([O-])=O)C([O-])=O

InChI

InChIKey=ZDGBQWHMMCENFS-UBMJGTQTSA-L

InChI=1S/2C4H7NO4.Ca.3H2O/c2*5-2(4(8)9)1-3(6)7;;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;3*1H2/q;;+2;;;/p-2/t2*2-;;;;/m00..../s1

HIDE SMILES / InChI

Molecular Formula	H
Molecular Weight	1.0079
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C4H5NO4
Molecular Weight	131.0868
Charge	-2
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Description
Sources: https://www.worldcat.org/title/fundamentals-of-biochemistry-life-at-the-molecular-level/oclc/910538334Advances in Protein Chemistry (1945), v.2, p.308, retrieved from: https://books.google.ru/books?id=QRyhIaEwrngC
Curator's Comment: description was created based on several sources, including https://www.ncbi.nlm.nih.gov/pubmed/15703381 | https://www.ncbi.nlm.nih.gov/pubmed/3814227 | https://www.ncbi.nlm.nih.gov/pubmed/16061593

Disodium aspartate is used in organic biosynthesis.

CNS Activity

Originator

Approval Year

Targets

Primary Target	Pharmacology	Potency
Isoaspartyl peptidase/L-asparaginase 8 Target ID: Q7L266 Gene ID: 80150.0 Gene Symbol: ASRGL1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/3334241 \| https://www.ncbi.nlm.nih.gov/pubmed/7056352	Interacts 323
Glutamate [NMDA] receptor 125 Target ID: CHEMBL2094124 Sources: https://www.ncbi.nlm.nih.gov/pubmed/15703381	Activator 1430	18.4 µM [EC50]
Beta-glucuronidase 13 Target ID: P08236 Gene ID: 2990.0 Gene Symbol: GUSB Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/16061593	Inhibitor 8297

Conditions

Condition	Modality	Highest Phase	Product
Unknown 2578
Opiate abstinence syndrome 8 Sources: https://www.ncbi.nlm.nih.gov/pubmed/3814227	Primary	Natural Metabolite	Unknown Approved Use Unknown
Neonatal jaundice 8 Sources: https://www.ncbi.nlm.nih.gov/pubmed/16061593	Primary	Natural Metabolite	Unknown Approved Use Unknown

Doses

Dose	Population	Adverse events
6 g 1 times / day multiple, oral Highest studied dose Dose: 6 g, 1 times / day Route: oral Route: multiple Dose: 6 g, 1 times / day Sources: https://pubmed.ncbi.nlm.nih.gov/28841667	healthy, 22.4 ± 2.6 years n = 10 Health Status: healthy Age Group: 22.4 ± 2.6 years Sex: M Population Size: 10 Sources: https://pubmed.ncbi.nlm.nih.gov/28841667	Sources: https://pubmed.ncbi.nlm.nih.gov/28841667

Overview

CYP3A4	CYP2C9	CYP2D6	hERG

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
OAT1 599	Aspartoacylase 8 ASNS 8 ASCT2 12 ASCT1 8 SLC22A13 8 OAT1 326

Drug as perpetrator

Target	Modality	Activity	Metabolite	Clinical evidence
OAT1 603	inhibitor 3277 Sources: https://pubmed.ncbi.nlm.nih.gov/23255614/ Page: -	no

Drug as victim

Target	Modality	Activity
OAT1 326	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/23255614/ Page: -	no
ASCT1 8	substrate 3367 Sources: https://onlinelibrary.wiley.com/doi/full/10.1046/j.1471-4159.2003.02063.x Page: -	yes
ASCT2 12	substrate 3367 Sources: https://onlinelibrary.wiley.com/doi/full/10.1046/j.1471-4159.2003.02063.x Page: -	yes
ASNS 8	substrate 3367 Sources: https://www.sciencedirect.com/science/article/pii/S1096719215300421 Page: -	yes
Aspartoacylase 8	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/12706335/ Page: -	yes
SLC22A13 8	substrate 3367 Sources: https://pubmed.ncbi.nlm.nih.gov/24147638/ Page: -	yes

Sourcing

Vendor/Aggregator	ID	URL
ChEBI	CHEBI:22660	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22660
ChemicalBook	CB7233502	https://www.chemicalbook.com/ChemicalProductProperty_EN_CB7233502
MolPort	MolPort-001-781-456	https://www.molport.com/shop/molecule-link/MolPort-001-781-456
MolPort	MolPort-047-345-807	https://www.molport.com/shop/molecule-link/MolPort-047-345-807
eMolecules	478747	https://www.emolecules.com/cgi-bin/more?vid=478747

PubMed

Title	Date	PubMed
Ketanserin for the treatment of preeclampsia.	2001	11234612
Characterization of the protective effects of melatonin and related indoles against alpha-naphthylisothiocyanate-induced liver injury in rats.	2001	11169730
Metabolism of [1-(13)C)glucose and [2-(13)C]acetate in the hypoxic rat brain.	2001 Apr	11222920
Phase I and pharmacokinetic study of ecteinascidin 743 administered as a 72-hour continuous intravenous infusion in patients with solid malignancies.	2001 Feb	11234874
Aging-induced changes in 24-h rhythms of mitogenic responses, lymphocyte subset populations and neurotransmitter and amino acid content in rat submaxillary lymph nodes during Freund's adjuvant arthritis.	2001 Feb	11226742
Protective effect of allopurinol on hepatic energy metabolism in ischemic and reperfused rat liver.	2001 Feb	11220638
Differences between GABA levels in Alzheimer's disease and Down syndrome with Alzheimer-like neuropathology.	2001 Feb	11218066
Factors associated with the risk of liver enzyme elevation in patients with type 2 diabetes treated with a thiazolidinedione.	2001 Feb	11213855
Nicotinic receptors mediate the release of amino acid neurotransmitters in cultured cortical neurons.	2001 Feb	11208670
Comparison of clinical, virologic and pathologic features in patients with acute hepatitis B and C.	2001 Feb	11207903
Increase of chemokine interferon-inducible protein-10 (IP-10) in the serum of patients with autoimmune liver diseases and increase of its mRNA expression in hepatocytes.	2001 Feb	11207658
Design, X-ray crystallography, molecular modelling and thermal stability studies of mutant enzymes at site 172 of 3-isopropylmalate dehydrogenase from Thermus thermophilus.	2001 Feb	11173468
A molecular variant of the APC gene at codon 1822: its association with diet, lifestyle, and risk of colon cancer.	2001 Feb 1	11221825
Evidence for glutamate receptor mediated transmission at mechanoreceptors in the skin.	2001 Feb 12	11209947
Sodium nitroprusside-induced seizures and adenosine release in rat hippocampus.	2001 Feb 16	11226393
Changes in striatal electroencephalography and neurochemistry induced by kainic acid seizures are modified by dopamine receptor antagonists.	2001 Feb 16	11226392
Alteration of caspases and apoptosis-related proteins in brains of patients with Alzheimer's disease.	2001 Feb 16	11178964
Covariate effects on the apparent clearance of tacrolimus in paediatric liver transplant patients undergoing conversion therapy.	2001 Jan	11236810
Coagulation profile, hepatic function, and hemodynamics following Fontan-type operations.	2001 Jan	11233399
Comparison of the efficacy and tolerability of fluvastatin extended-release and immediate-release formulations in the treatment of primary hypercholesterolemia: a randomized trial.	2001 Jan	11219479
Maintenance of primary murine hepatocyte functions in multicomponent polymer capsules--in vitro cryopreservation studies.	2001 Jan	11211886
Characterization of peptide substrates and viral enzyme that affect the cleavage site specificity of the human spumaretrovirus proteinase.	2001 Jan	11210941
Structure activity relationship of antiproliferative N-acyl-aspartic acid dimethyl ester. 2. Variation of the aspartyl moiety.	2001 Jan	11210664
Relationship between crevicular aspartate aminotransferase levels and periodontal disease progression.	2001 Jan	11210069
Plasma ascorbate concentrations are not correlated with milk somatic cell count and metabolic profile in lactating and dry cows.	2001 Jan	11210025
Dietary cancer risk from conditional cancerogens (tumor promoters) in produce of livestock fed on species of spurge (Euphorbiaceae). IV. Toxicologic and pathophysiologic observations in lactating goats and their suckling kids fed on the irritant herbs Euphorbia nubica and Euphorbia helioscopia: an etiologic model for investigations on the putative risk of cancer by consumption of food p.	2001 Jan	11206269
Exercise improved accumulation of visceral fat and simultaneously impaired endothelium-dependent relaxation in old rats.	2001 Jan	11201252
Portal-Systemic shunts reduce asialoglycoprotein receptor density in rats.	2001 Jan	11197958
Use of intraosseous blood for repeated hematologic and biochemical analyses in healthy pigs.	2001 Jan	11197559
Chloroplast genetic engineering.	2001 Jan	11193734
The effect of cyclooxygenase-2 inhibitor FK3311 on ischemia-reperfusion injury in a canine total hepatic vascular exclusion model.	2001 Jan	11192923
Oxygen free radical generation in healthy blood donors and cardiac patients: the protective effect of allopurinol.	2001 Jan	11192309
Leukocyte filtration in the early reperfusion phase on cardiopulmonary bypass reduces myocardial injury.	2001 Jan	11192307
Elevation of hepatic transaminases after enoxaparin use: case report and review of unfractionated and low-molecular-weight heparin-induced hepatotoxicity.	2001 Jan	11191729
The effect of amino acid-modifying reagents on chloroplast protein import and the formation of early import intermediates.	2001 Jan	11181713
Propylene glycol toxicosis in a llama.	2001 Jan 15	11195832
The effect of ketamine hydrochloride anesthesia on basal and N-methyl-D,L-aspartate induced plasma prolactin secretion in the adult male rhesus monkey.	2001 Jan 19	11212871
Simplified technique of orthotopic liver transplantation in pigs.	2001 Jan 27	11213081
Positive and negative strands of HCV-RNA in sera and peripheral blood mononuclear cells of chronically hemodialyzed patients.	2001 Jan-Feb	11208504
Characterization, amino acid sequence and evolution of edema-inducing, basic phospholipase A2 from Trimeresurus flavoviridis venom.	2001 Jul	11223097
The effect of repeated gavage doses of fumonisin B1 on the sphinganine and sphingosine levels in vervet monkeys.	2001 Jul	11223085
Serum hyaluronic acid as an early prognostic marker in biliary atresia.	2001 Mar	11226992
Metabolic changes after cardiac surgery.	2001 Mar	11224661
Stress responses and changes in protein metabolism in carp Cyprinus carpio during cadmium exposure.	2001 Mar	11222034
Association between serum concentrations of hexachlorobenzene and polychlorobiphenyls with thyroid hormone and liver enzymes in a sample of the general population.	2001 Mar	11171930
Recruitment, activation and retention of caspases-9 and -3 by Apaf-1 apoptosome and associated XIAP complexes.	2001 Mar 1	11230124
In vivo evidence for accelerated generation of hydroxyl radicals in liver of Long-Evans Cinnamon (LEC) rats with acute hepatitis.	2001 Mar 1	11182525
Site-directed mutations in the mitochondrially encoded subunits I and III of yeast cytochrome oxidase.	2001 Mar 1	11171120
Differential effects of endomorphin-1 and -2 on amphetamine sensitization: neurochemical and behavioral aspects.	2001 Mar 1	11169772
Pathobiochemical mechanisms involved in the control of the disease caused by Trypanosoma congolense in African grey duiker (Sylvicapra grimmia).	2001 Mar 5	11182235

Patents

Sample Use Guides

In Vivo Use Guide

Aspartic acid is a nutrient component found in animal and vegetable sources. In clinical trials to alleviate opioid abstinence it was administered orally.

Route of Administration: Oral

In Vitro Use Guide

Activation of recombinant NMDA receptors was measured using two-electrode voltage clamp. Current and voltage electrodes were made from thin-walled borosilicate glass using a PP-830 electrode puller and when filled with 3 M KCl, possessed resistances of between 0.5 and 1.5 MΩ. Oocytes were voltage-clamped at potentials of -40 mV. Aspartate was able to activate wild type NR1/NR2A NMDA receptors with EC50 of 18.4 uM.

Substance Class	Chemical Created by `admin` on `Sat Dec 16 06:43:29 GMT 2023` Edited by `admin` on `Sat Dec 16 06:43:29 GMT 2023`
Record UNII	09U1335X8K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CALCIUM DIASPARTATE TRIHYDRATE

Systematic Name

English

L-ASPARTIC ACID, CALCIUM SALT, HYDRATE (2:1:3)

Common Name

English

ASPARA-CA

Brand Name

English

CALCIUM L-ASPARTATE TRIHYDRATE

Systematic Name

English

CALCIUM L-ASPARTATE HYDRATE [JAN]

Common Name

English

L-ASPARTIC ACID, CALCIUM SALT (2:1), TRIHYDRATE

Common Name

English

CALCIUM L-ASPARTATE HYDRATE

Systematic Name

English

Code System Code Type Description

EVMPD

SUB33471