Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:28:04 UTC |
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Update Date | 2016-11-09 01:18:23 UTC |
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Accession Number | CHEM027053 |
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Identification |
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Common Name | Heterophylliin F |
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Class | Small Molecule |
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Description | Isolated from leaves of Corylus heterophylla (Siberian filbert). Heterophylliin F is found in nuts. |
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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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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(23),2,4,6,19,21-hexaen-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C68H50O44 |
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Average Molecular Mass | 1571.098 g/mol |
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Monoisotopic Mass | 1570.167 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(23),2,4,6,19,21-hexaen-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-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(23),2,4,6,19,21-hexaen-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate |
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SMILES | OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C=C3C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-56-34(13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-19(65(100)108-56)9-30(77)43(83)48(36)88)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-18(8-29(76)44(84)49(37)89)64(99)107-55-33(12-102-63(20)98)105-67(53(93)52(55)92)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,52-53,55-58,67-93H,12-13H2 |
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InChI Key | MCGBUJRCIHNSPF-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 | splash10-0udi-0700454930-8dfb427485a6f62f4ffb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-0901132510-34bfa33b09119c559cf7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v4i-0900134100-d97914cfe8b584f63b1d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0606291730-c6ed2e1b18cb3a195e76 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2901142220-3a71c0950813a2962f56 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0901001000-f83cb9e4afd2168e0ae4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-0101196540-4ce3f442da1a69817ec3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-1425290200-079dd943334b52881f66 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02di-1900260000-9e26c16c0d48462c8cb5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0003980300-d4d1885c39d8e7509e70 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0312591300-9e1de665457de5dfdcea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-2904473000-6b61e8954ddcff1c7b05 | 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 | HMDB0032720 |
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FooDB ID | FDB010681 |
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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 | 131751290 |
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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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