Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:44:31 UTC |
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Update Date | 2016-11-09 01:17:54 UTC |
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Accession Number | CHEM024500 |
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Identification |
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Common Name | Eugeniflorin D1 |
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Class | Small Molecule |
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Description | Constituent of Eugenia uniflora (Surinam cherry). Eugeniflorin D1 is found in fruits. |
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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 | Value | Source |
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4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-Heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12,58-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18,20,22,24(60),25,27(59),29,31,33,44,46,48,50,53-octadecaen-64-yl 2,3,4-trihydroxybenzoic acid | Generator |
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Chemical Formula | C75H52O48 |
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Average Molecular Mass | 1721.187 g/mol |
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Monoisotopic Mass | 1720.163 g/mol |
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CAS Registry Number | 189302-95-2 |
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IUPAC Name | 4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-12-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | 4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-12-yl 3,4,5-trihydroxybenzoate |
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SMILES | OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(OC(=O)C6=CC(O)=C(O)C(O)=C6)OC6COC(=O)C7=C(C(O)=C(O)C(OC8=C(C=C(O)C(O)=C8O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)=C7)C1=C(C=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC=C(O)C(O)=C1O |
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InChI Identifier | InChI=1S/C75H52O48/c76-24-2-1-17(41(85)44(24)88)69(105)120-62-60-36-14-112-68(104)20-11-33(49(93)53(97)39(20)38-19(70(106)118-60)8-30(82)46(90)52(38)96)113-57-22(9-31(83)47(91)55(57)99)72(108)121-63-61(119-65(101)15-3-25(77)42(86)26(78)4-15)59-35(115-74(63)110)13-111-67(103)18-7-29(81)45(89)51(95)37(18)40-21(71(107)117-59)12-34(50(94)54(40)98)114-58-23(10-32(84)48(92)56(58)100)73(109)122-64(62)75(116-36)123-66(102)16-5-27(79)43(87)28(80)6-16/h1-12,35-36,59-64,74-100,110H,13-14H2 |
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InChI Key | RZGKUVZIVMMAMQ-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 | Not Available |
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Substituents | Not Available |
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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 | splash10-0uk9-0900020200-b92fb58f96aeb1a15ec9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900002100-dbffadb4761c72ac37e5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-1901004100-786833e01cc2d73c8a70 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900011300-8cd491e347570233e147 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0901012000-862ff553dd271f7e1737 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-016r-0900002000-edc9cfe8ecef61210cf5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0400024900-4d6c8fab89b4e31fd5fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0hl4-0702069400-41fa23ba1037809d37a8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02di-1800009000-9e6a659c4d095a23951c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-0201090200-e919b89abc530218a269 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900044300-add4ec6eee90ce1d635a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0900007200-7b71cf44440c6eb7cb89 | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0030497 |
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FooDB ID | FDB002366 |
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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 | 131751034 |
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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 | |
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