Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:56 UTC |
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Update date | 2019-11-26 03:11:53 UTC |
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Primary ID | FDB015577 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Tormentic acid |
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Description | Tormentic acid, also known as tormentate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Tormentic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Tormentic acid can be found in loquat and olive, which makes tormentic acid a potential biomarker for the consumption of these food products. Tormentic acid is a bio-active isolate of Luehea divaricata and Agrimonia eupatoria. Tormentic acid derivatives have been synthesized and researched . |
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CAS Number | 13850-16-3 |
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Structure | |
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Synonyms | Synonym | Source |
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Tormentate | Generator | 2,3,19-Trihydroxyurs-12-en-28-oic acid (2alpha,3beta)- | biospider | Tomentic acid | biospider | Tormentic acid | db_source | Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta)- | biospider |
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Predicted Properties | |
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Chemical Formula | C30H48O5 |
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IUPAC name | (1R,2R,4aS,6aS,6bR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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InChI Identifier | InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34) |
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InChI Key | OXVUXGFZHDKYLS-UHFFFAOYSA-N |
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Isomeric SMILES | CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O |
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Average Molecular Weight | 488.6991 |
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Monoisotopic Molecular Weight | 488.350174646 |
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Classification |
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Description | Belongs to the class of organic compounds known as taraxastane, ursane, and bauerane triterpenoids. These are triterpenoids with a structure based on either the taraxastane, ursane, or bauerane skeleton. These are obtained by methyl migration in ring E of the oleanane backbone. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Taraxastane, ursane, and bauerane triterpenoids |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Not Available |
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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 - Experimental |
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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 | C 73.73%; H 9.90%; O 16.37% | DFC |
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Melting Point | Mp 273° | DFC |
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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 | [a]D -20 (Py) | DFC |
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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 | 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 | 73193 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 505804 |
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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 | JST83-G:KDM07-N |
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EAFUS ID | Not Available |
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Dr. Duke ID | TORMENTIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00019490 |
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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 | |
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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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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