Calcium levulinate (CED0004553)

Record Information

Version

1.0

Creation Date

2016-05-22 05:47:50 UTC

Update Date

2026-05-14 19:37:23 UTC

SynCED ID

CED0004553

Secondary Accession Numbers

CHEM019070

Identification

Common Name

Calcium levulinate

Class

Small Molecule

Description

Calcium levulinate is an organic compound with the chemical formula C10H18CaO8 and an average molecular weight of 306.32 g/mol. Calcium levulinate belongs to the gamma-keto acids and derivatives, a subclass of keto acids and derivatives within the organic compounds. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (Calcium). Recorded exposure routes for this substance include subcutaneous, intravenous, and intramuscular administration. In terms of biological activity, there are five recorded protein targets. It acts as an agonist of Calmodulin-1 (CALM1), Calmodulin-2 (CALM2), Calretinin (CALB2), and Calsequestrin-1 (CASQ1), as well as one other protein.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium levulinate dihydrate	Kegg
Calcium levulinic acid dihydric acid	Generator
Calcium bis(4-oxopentanoic acid) dihydric acid	Generator
Calcium;4-oxopentanoic acid;dihydric acid	Generator

Chemical Formula

C₁₀H₁₈CaO₈

Average Molecular Mass

306.324 g/mol

Monoisotopic Mass

306.063 g/mol

CAS Registry Number

5743-49-7

IUPAC Name

calcium bis(4-oxopentanoate) dihydrate

Traditional Name

calcium dihydrate dilevulinate

SMILES

O.O.[Ca++].CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O

InChI Identifier

InChI=1S/2C5H8O3.Ca.2H2O/c2*1-4(6)2-3-5(7)8;;;/h2*2-3H2,1H3,(H,7,8);;2*1H2/q;;+2;;/p-2

InChI Key

WQFDRFDIWAMOPA-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Short-chain keto acid
Ketone
Carboxylic acid salt
Organic calcium salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.82 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-0.069	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	37.93 m³·mol⁻¹	ChemAxon
Polarizability	10.79 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

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3669.0 Log mg/kg [2100:6500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000266	Calcium?Calcium is a vital mineral commonly used in various applications, including dietary supplements, pharmaceuticals, and veterinary products.	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Free fatty acid receptor 3	B2GV46	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.381 Statistical Significance 8.00e-05 Supporting Reference Compounds 2 E-value 0.622794
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.1268
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.296 Low confidence Statistical Significance 0.0482 Supporting Reference Compounds 35 E-value 374.922
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.296 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 14 E-value 14.9471
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.214 Low confidence Statistical Significance 0.3127 Supporting Reference Compounds 197 E-value 2434.73
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.214 Low confidence Statistical Significance 0.4079 Supporting Reference Compounds 127 E-value 3175.31
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.24 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 9 E-value 15.0249
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.296 Low confidence Statistical Significance 0.1914 Supporting Reference Compounds 45 E-value 1489.96
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.214 Low confidence Statistical Significance 0.4396 Supporting Reference Compounds 89 E-value 3422.25
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.214 Low confidence Statistical Significance 0.0214 Supporting Reference Compounds 21 E-value 166.675
Click to view 3D structure	Carnitine O-palmitoyltransferase 2, mitochondrial	P23786	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.258 Low confidence Statistical Significance 0.1222 Supporting Reference Compounds 14 E-value 951.084
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.2 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 2 E-value 13.0787
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.185 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 1 E-value 25.5345
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.24 Low confidence Statistical Significance 0.2978 Supporting Reference Compounds 41 E-value 2318.58
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.214 Low confidence Statistical Significance 0.6579 Supporting Reference Compounds 149 E-value 5121.78
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 1 E-value 56.285
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.214 Low confidence Statistical Significance 0.7191 Supporting Reference Compounds 192 E-value 5598.22
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	P32584	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.179 Low confidence Statistical Significance 9.70e-04 Supporting Reference Compounds 1 E-value 7.55137
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.214 Low confidence Statistical Significance 0.4073 Supporting Reference Compounds 56 E-value 3170.8
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.212 Low confidence Statistical Significance 0.1991 Supporting Reference Compounds 40 E-value 1550.06
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.188 Low confidence Statistical Significance 0.7658 Supporting Reference Compounds 106 E-value 5961.93
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	Q9WVM4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.194 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 2 E-value 9.88685
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.2 Low confidence Statistical Significance 0.9427 Supporting Reference Compounds 373 E-value 7338.92
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.2 Low confidence Statistical Significance 0.9536 Supporting Reference Compounds 385 E-value 7423.55