Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:55:55 UTC |
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Update Date | 2016-11-09 01:18:15 UTC |
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Accession Number | CHEM026335 |
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Identification |
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Common Name | Rugosin E |
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Class | Small Molecule |
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Description | Rugosin e is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Rugosin e is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Rugosin e can be found in cloves, which makes rugosin e a potential biomarker for the consumption of this food product. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C75H54O48 |
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Average Molecular Mass | 1723.203 g/mol |
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Monoisotopic Mass | 1722.178 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 2-{[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate |
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Traditional Name | 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 2-{[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate |
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SMILES | OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(115-74(111)63(61)121-67(104)18-5-29(80)46(90)30(81)6-18)14-112-70(107)23-13-37(52(96)56(100)43(23)42-22(71(108)117-59)11-35(86)50(94)55(42)99)114-58-24(12-36(87)51(95)57(58)101)73(110)123-75-64(122-68(105)19-7-31(82)47(91)32(83)8-19)62(120-66(103)17-3-27(78)45(89)28(79)4-17)60-39(116-75)15-113-69(106)20-9-33(84)48(92)53(97)40(20)41-21(72(109)118-60)10-34(85)49(93)54(41)98/h1-13,38-39,59-64,74-101,111H,14-15H2 |
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InChI Key | PNNKYDFJHCUHIQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Galloyl ester
- Gallic acid or derivatives
- Dihydroxybenzoic acid
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Diaryl ether
- Benzoate ester
- Pyrogallol derivative
- Benzenetriol
- Benzoic acid or derivatives
- Phenoxy compound
- Phenol ether
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Monosaccharide
- Hemiacetal
- Carboxylic acid ester
- Lactone
- Polyol
- Ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0aba-0000050901-ced1333d64c777b2cd18 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gi0-0300069603-e70633b9e6c3def1cb72 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v4j-1501019300-bbc3a19f51010f025f4e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0uk9-0200001809-5b87b6a3a7f23ba59bc5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0502077901-f36ad052b0e2618f2981 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02kc-0900018200-05c11656a281e495537a | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | FDB007230 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 16165063 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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