| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:24 UTC |
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| Update date | 2019-11-26 03:01:25 UTC |
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| Primary ID | FDB007006 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Salvianolic acid K |
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| Description | Salvianolic acid K, also known as salvianolate K, is a member of the class of compounds known as lignans, neolignans and related compounds. Lignans, neolignans and related compounds 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. Salvianolic acid K is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Salvianolic acid K can be found in common sage, which makes salvianolic acid K a potential biomarker for the consumption of this food product. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C27H24O13 |
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| IUPAC name | 2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid |
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| InChI Identifier | InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+ |
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| InChI Key | AZOCLKLJIKZOLF-FPYGCLRLSA-N |
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| Isomeric SMILES | OC(C(OC1=CC=C(\C=C\C(=O)OC(CC2=CC=C(O)C(O)=C2)C(O)=O)C=C1O)C(O)=O)C1=CC=C(O)C(O)=C1 |
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| Average Molecular Weight | 556.4717 |
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| Monoisotopic Molecular Weight | 556.121690854 |
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| Classification |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Not Available |
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| Sub Class | Not Available |
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| Direct Parent | Lignans, neolignans and related compounds |
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| Alternative Parents | |
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| Substituents | - Neolignan skeleton
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Phenoxyacetate
- 3-phenylpropanoic-acid
- Tricarboxylic acid or derivatives
- Catechol
- Phenoxy compound
- Phenol ether
- Styrene
- Sugar acid
- Phenol
- Beta-hydroxy acid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Hydroxy acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aromatic alcohol
- Organic oxide
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | |
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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 | splash10-0a4r-0905070000-f4f6a1a2471d3819b5ef | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053i-0903020000-b58d4e22a718aadc3a6e | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g1-0900000000-db30c2ed4c0095b4af8e | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0816290000-6c8d38b665fa3826d612 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0916010000-4da756b4baf1d51e9d9d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004j-0913000000-8c5662d64a5c53d2a942 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06s6-0706490000-fcd8bc619538029fd8a3 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0036-0904420000-c3e3393b900db0621a47 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dr-0901000000-7154b79294341385d0bd | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0804790000-bda00352561055bef2c5 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1914300000-6b5288f3f91996fbb2d1 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0759-1912000000-e084432c3fbf4746228a | 2021-10-21 | 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 | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | DYR33-J:DYR33-J |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | SALVIANOLIC-ACID-K |
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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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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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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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