Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:10:04 UTC |
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Update Date | 2016-11-09 01:17:44 UTC |
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Accession Number | CHEM023593 |
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Identification |
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Common Name | Simonin I |
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Class | Small Molecule |
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Description | Constituent of the roots of Ipomoea batatas (sweet potato). Simonin I is found in root vegetables and potato. |
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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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6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoic acid | Generator |
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Chemical Formula | C69H112O21 |
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Average Molecular Mass | 1277.615 g/mol |
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Monoisotopic Mass | 1276.770 g/mol |
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CAS Registry Number | 151310-50-8 |
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IUPAC Name | 6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate |
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Traditional Name | 6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate |
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SMILES | CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2O)C(OC(=O)\C=C\C2=CC=CC=C2)C1O |
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InChI Identifier | InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3/b43-42+ |
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InChI Key | GILTWNXLGZGVNZ-HBSCQBRPSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Oligosaccharides |
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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 | splash10-054k-1962061030-00d547e11b28e928c2be | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-0391031020-8d9ae1037b38d418bc2a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056r-0192020000-0459cba00a28879f5f07 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002b-1930130010-81b1c37e43128be054f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0920140012-59aef2fd9065f5b88f8b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0900220000-dde68e4dbff5a453a2db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0290000000-7a87bcfba1b8f7b26f96 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-7980050010-d0143d8f7ae41e66f849 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054k-9530010000-29c1d2da6619275ee63c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0590010000-ff4034e37df48571d711 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fb9-0931000000-cddc33af08f7b127c8b5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0970220010-7a0907ebb98c0e86214e | 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 | HMDB0029973 |
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FooDB ID | FDB001260 |
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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 | 131750937 |
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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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