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Lignin (FDB009721)

Record Information
Version1.0
Creation date2010-04-08 22:08:46 UTC
Update date2019-11-26 03:03:31 UTC
Primary IDFDB009721
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLignin
Description Lignin is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Lignin can be found in a number of food items such as evening primrose, carob, sunflower, and corn, which makes lignin a potential biomarker for the consumption of these food products. Lignin is a class of complex organic polymers that form important structural materials in the support tissues of vascular plants and some algae. Lignins are particularly important in the formation of cell walls, especially in wood and bark, because they lend rigidity and do not rot easily. Chemically, lignins are cross-linked phenolic polymers .
CAS Number9005-53-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP2.05ALOGPS
logP-1ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)0.56ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area184.96 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.75 m³·mol⁻¹ChemAxon
Polarizability43.16 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H13N3Na2O8S2
IUPAC namedisodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate
InChI IdentifierInChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChI KeyMNCUGCKRKXNGQK-UHFFFAOYSA-L
Isomeric SMILES[Na+].[Na+].CC(=O)NC1=C2C(=O)C(=NNC3=CC=CC=C3)C(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O
Average Molecular Weight509.421
Monoisotopic Molecular Weight508.993945137
Classification
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Arylsulfonic acid or derivatives
  • N-acetylarylamine
  • 1-sulfo,2-unsubstituted aromatic compound
  • Phenylhydrazine
  • N-arylamide
  • Aryl ketone
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Vinylogous amide
  • Acetamide
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organic alkali metal salt
  • Hydrazone
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic sodium salt
  • Organic oxide
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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, Positivesplash10-03di-0000190000-940bf5de54b7e26ca9882019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02vi-0039120000-c863c04ac5d480bb8f6f2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hki-4967000000-58095b11a607e2fa83bf2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-61641fff1e10a71f6d402019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-61641fff1e10a71f6d402019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000090000-61641fff1e10a71f6d402019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC05615
Pubchem Compound ID44135857
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 ID2025
Dr. Duke IDLIGNIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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 / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti cancer35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti coronary52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti diarrheic55323 Any drug found useful in the symptomatic treatment of diarrhoea.DUKE
anti HIV22587 A substance that destroys or inhibits replication of viruses.DUKE
anti nitrosaminicDUKE
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti viral22587 A substance that destroys or inhibits replication of viruses.DUKE
chelator38161 A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.DUKE
hypocholesterolemicDUKE
laxative50503 An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).