CALCIUM LINOLEATE

General Information

Mainterm	CALCIUM LINOLEATE
CAS Reg.No.(or other ID)	19704-83-7
Regnum	175.300

From www.fda.gov

Computed Descriptors

2D Structure
CID	9851630
IUPAC Name	calcium;(9Z,12Z)-octadeca-9,12-dienoate
InChI	InChI=1S/2C18H32O2.Ca/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h26-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6-,10-9-;
InChI Key	ROZZMLUWBPPEMU-GRVYQHKQSA-L
Canonical SMILES	CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Ca+2]
Molecular Formula	C36H62CaO4
Wikipedia	calcium linoleate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	598.966
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	26
Complexity	261.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A E g A A I A A O 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	598.427
Exact Mass	598.427
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	41
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
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	Lineolic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Lineolic acids and derivatives
Alternative Parents	Organic calcium salts Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Straight chain fatty acids Unsaturated fatty acids Organic oxides Long-chain fatty acids Organic cations Carboxylic acids Carboxylic acid salts
Molecular Framework	Not available
Substituents	Octadecanoid - Long-chain fatty acid - Straight chain fatty acid - Unsaturated fatty acid - Fatty acid - Carboxylic acid salt - Monocarboxylic acid or derivatives - Organic calcium salt - Carboxylic acid - Carboxylic acid derivative - Organic salt - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

From ClassyFire