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Showing Compound Calcium lignosulfonate (FDB009056)

Record Information
Version1.0
Creation date2010-04-08 22:08:23 UTC
Update date2025-11-18 23:14:59 UTC
Primary IDFDB009056
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium lignosulfonate
Descriptioncalcium 2-methoxy-6-{2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]-3-sulfopropyl}benzen-1-olate 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. Based on a literature review very few articles have been published on calcium 2-methoxy-6-{2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]-3-sulfopropyl}benzen-1-olate.
CAS Number8061-52-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Calcium 2-methoxy-6-{2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]-3-sulfopropyl}benzen-1-olic acidGenerator
Calcium 2-methoxy-6-{2-[2-methoxy-4-(3-sulphonatopropyl)phenoxy]-3-sulphopropyl}benzen-1-olateGenerator
Calcium 2-methoxy-6-{2-[2-methoxy-4-(3-sulphonatopropyl)phenoxy]-3-sulphopropyl}benzen-1-olic acidGenerator
Calcium lignosulfonic acidGenerator
Calcium lignosulphonateGenerator
Calcium lignosulphonic acidGenerator
Calcium lignosulfonate (2000 MW)MeSH
Calcium lignin sulfonateMeSH
Lignin calcium sulfonatebiospider
Lignosulfonic acid, calcium saltbiospider
Lime fractionated, spent pulping liquor, precipitatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP2.41ALOGPS
logP1.97ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area162.32 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity113.48 m³·mol⁻¹ChemAxon
Polarizability46.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H24CaO10S2
IUPAC namecalcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate
InChI IdentifierInChI=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 KeyRYAGRZNBULDMBW-UHFFFAOYSA-L
Isomeric SMILES[Ca++].COC1=CC(CCCS([O-])(=O)=O)=CC=C1OC(CC1=CC=CC(OC)=C1O)CS([O-])(=O)=O
Average Molecular Weight528.607
Monoisotopic Molecular Weight528.043679523
Classification
Description 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.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassNot Available
Sub ClassNot Available
Direct ParentLignans, neolignans and related compounds
Alternative Parents
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
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-95ce41f8b938bdfcf11e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-95ce41f8b938bdfcf11e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000090000-95ce41f8b938bdfcf11e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000090000-60276660adbf37bf5ed52019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000090000-60276660adbf37bf5ed52019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000090000-60276660adbf37bf5ed52019-02-23View Spectrum
NMRNot Available
ChemSpider ID23107
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24711
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID468
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1298161
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference