Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:46 UTC |
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Update date | 2019-11-26 03:03:31 UTC |
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Primary ID | FDB009721 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Lignin |
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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 . |
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CAS Number | 9005-53-2 |
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Structure | |
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Synonyms | Synonym | Source |
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Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulfO-4-sulfonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidic acid | Generator | Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulphO-4-sulphonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidate | Generator | Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulphO-4-sulphonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidic acid | Generator | Lignin pink | biospider |
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Predicted Properties | |
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Chemical Formula | C18H13N3Na2O8S2 |
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IUPAC name | disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate |
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InChI Identifier | InChI=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 |
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InChI Key | MNCUGCKRKXNGQK-UHFFFAOYSA-L |
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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 |
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Average Molecular Weight | 509.421 |
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Monoisotopic Molecular Weight | 508.993945137 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000190000-940bf5de54b7e26ca988 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02vi-0039120000-c863c04ac5d480bb8f6f | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0hki-4967000000-58095b11a607e2fa83bf | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000090000-61641fff1e10a71f6d40 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000090000-61641fff1e10a71f6d40 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0000090000-61641fff1e10a71f6d40 | 2019-02-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05615 |
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Pubchem Compound ID | 44135857 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 2025 |
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Dr. Duke ID | LIGNIN |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti bacterial | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | anti cancer | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | anti coronary | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti diarrheic | 55323 | Any drug found useful in the symptomatic treatment of diarrhoea. | DUKE | anti HIV | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | anti nitrosaminic | | | DUKE | antioxidant | 22586 | 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 | antitumor | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | anti viral | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | chelator | 38161 | A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate. | DUKE | hypocholesterolemic | | | DUKE | laxative | 50503 | 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 | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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