Back to Compounds

Showing Compound 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
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulfO-4-sulfonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidic acidGenerator
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulphO-4-sulphonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidateGenerator
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulphO-4-sulphonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidic acidGenerator
Lignin pinkbiospider
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 An agent that inhibits the growth of or destroys bacteria, playing a crucial role in preventing and treating infections. Therapeutically, it is used to combat bacterial infections, with key medical applications including treating pneumonia, tuberculosis, and skin infections, as well as preventing surgical site infections and sepsis.DUKE
Anti-cancer35610 An agent that inhibits the growth and proliferation of cancer cells, used to treat and manage various types of cancer, including chemotherapy, targeted therapy, and immunotherapy, to reduce tumor size, prevent metastasis, and improve patient survival.DUKE
Anti coronary52217 An agent that reduces the risk of coronary artery disease, lowering blood pressure and cholesterol levels. It helps prevent heart attacks, strokes, and other cardiovascular events, commonly used in managing hypertension, hyperlipidemia, and atherosclerosis.DUKE
Anti-diarrheic55323 An agent that reduces the frequency and severity of diarrhea, commonly used to manage gastrointestinal disorders, such as irritable bowel syndrome, and to treat infectious diarrhea, by slowing bowel movements and increasing water absorption.DUKE
Anti HIV22587 An agent that prevents the replication of the Human Immunodeficiency Virus (HIV), used to treat and manage HIV infection and Acquired Immunodeficiency Syndrome (AIDS), reducing viral load and slowing disease progression.DUKE
Anti-nitrosaminicAn agent that inhibits the formation of nitrosamines, carcinogenic compounds. It plays a biological role in cancer prevention, with therapeutic applications in reducing the risk of tobacco-related and other cancers. Key medical uses include chemoprevention and protection against carcinogenic exposures.DUKE
Anti-oxidant22586 An agent that neutralizes free radicals, reducing oxidative stress and cell damage. Its biological role involves protecting cells from harm, and it has therapeutic applications in managing chronic diseases, such as cancer, diabetes, and neurodegenerative disorders, with key medical uses including anti-aging, anti-inflammatory, and cardio protective effects.DUKE
Antitumor35610 An agent that inhibits tumor growth and proliferation, playing a crucial role in cancer treatment. Therapeutically, antitumors are used to manage various types of cancer, including chemotherapy, targeted therapy, and immunotherapy, helping to reduce tumor size, prevent metastasis, and improve patient outcomes.DUKE
Anti-viral22587 An agent that inhibits the replication of viruses, playing a crucial role in preventing and treating viral infections. Therapeutically, anti-virals are used to manage diseases such as HIV, herpes, and influenza, reducing symptoms and slowing disease progression. Key medical uses include treating viral hepatitis, respiratory syncytial virus, and COVID-19.DUKE
Chelator38161 An agent that binds to metal ions, reducing their toxicity and promoting excretion. It plays a biological role in removing heavy metals from the body. Therapeutically, chelators are used to treat metal poisoning, iron overload, and Wilson's disease, with key medical applications in detoxification and disease management.DUKE
HypocholesterolemicAn agent that lowers cholesterol levels in the blood, playing a crucial role in preventing cardiovascular disease. Therapeutically, it is used to manage hyperlipidemia and reduce the risk of heart disease, with key medical applications including the treatment of high cholesterol, atherosclerosis, and coronary artery disease.DUKE
Laxative50503 An agent that stimulates bowel movements, relieving constipation by softening stool or increasing intestinal motility. Therapeutically, laxatives are used to treat constipation, prepare the bowel for medical procedures, and manage certain medical conditions, such as irritable bowel syndrome.DUKE
Pesticide25944 An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections.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).