CALCIUM MYRISTATE

General Information

Mainterm	CALCIUM MYRISTATE
Doc Type	NUL
CAS Reg.No.(or other ID)	15284-51-2
Regnum	178.2010 172.863

From www.fda.gov

Computed Descriptors

2D Structure
CID	27178
IUPAC Name	calcium;tetradecanoate
InChI	InChI=1S/2C14H28O2.Ca/c21-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h22-13H2,1H3,(H,15,16);/q;;+2/p-2
InChI Key	LSFBQOPXRBJSSI-UHFFFAOYSA-L
Canonical SMILES	CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Ca+2]
Molecular Formula	C28H54CaO4
Wikipedia	calcium myristate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	494.814
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	22
Complexity	149.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I y K C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	80.3
Monoisotopic Mass	494.365
Exact Mass	494.365
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Straight chain fatty acids Organic oxides Carboxylic acids Organic salts
Molecular Framework	Not available
Substituents	Long-chain fatty acid - Straight chain fatty acid - 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
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

From ClassyFire