Calcium lignosulfonate (40-65)

Relevant Data

Food Additives Approved in the United States

CALCIUM LIGNOSULFONATE [show][hide]

Mainterm CALCIUM LIGNOSULFONATE

Doc Type NUL

CAS number 8061-52-7

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General Information

Chemical name	Calcium lignosulfonate (40-65)
CAS number	8061-52-7
Group	No

From webgate.ec.europa.eu

Computed Descriptors

2D Structure
CID	24711
IUPAC Name	calcium;3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate
InChI	InChI=1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2
InChI Key	RYAGRZNBULDMBW-UHFFFAOYSA-L
Canonical SMILES	COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Ca+2]
Molecular Formula	C20H24CaO10S2

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	528.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Complexity	732.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 P A B g A A g A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g Q A C A A A D B S k 2 A K y B o A A B g K A A i B C A H B C C A A g I A A I i A A G i I g N J i K G M R q C e C O k w B E L u A f A 4 L w O I A A B A A A I Q A B A A A I A A B C A A A A A A A A A A A = =
Topological Polar Surface Area	179.0
Monoisotopic Mass	528.044
Exact Mass	528.044
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lignans, neolignans and related compounds
Class	Not available
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Lignans, neolignans and related compounds
Alternative Parents	Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Methoxybenzenes Sulfonyls Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Organic calcium salts Anisoles Organosulfonic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Neolignan skeleton - Methoxyphenol - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic calcium salt - Ether - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

From ClassyFire