Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 01:07:04 UTC |
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Update Date | 2016-11-09 01:18:52 UTC |
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Accession Number | CHEM029356 |
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Identification |
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Common Name | YGM 5A |
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Class | Small Molecule |
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Description | Isolated from sweet potato roots. YGM 5A is found in root vegetables. |
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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 | C50H53O26 |
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Average Molecular Mass | 1069.940 g/mol |
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Monoisotopic Mass | 1069.283 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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Traditional Name | 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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SMILES | COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1OC1OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2 |
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InChI Identifier | InChI=1S/C50H52O26/c1-67-31-13-22(6-10-27(31)55)45-32(16-25-29(70-45)14-24(53)15-30(25)71-48-43(64)40(61)37(58)33(17-51)73-48)72-50-46(42(63)39(60)34(75-50)18-68-36(57)11-3-20-2-9-26(54)28(56)12-20)76-49-44(65)41(62)38(59)35(74-49)19-69-47(66)21-4-7-23(52)8-5-21/h2-16,33-35,37-44,46,48-51,58-65H,17-19H2,1H3,(H4-,52,53,54,55,56,57,66)/p+1 |
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InChI Key | DYZALFMOLIKHGK-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Anthocyanidin 3-O-6-p-coumaroyl glycosides |
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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, Negative | splash10-014i-9200000000-4ecdda524cd7847f60b8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00lr-9400000000-c9849b313f1486b78e7b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9200000000-84eb3a7a172f14b7787d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9100000000-b228c2de46ce1516d330 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9200000000-14f76c4437b41ace7d9e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-7900000001-fba71449d36eb5055e39 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03xr-6900411500-817a7ba28691b400d451 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02ti-5401405900-04f139c8440ea1987b33 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02ms-1900000100-10932e21be6359973c4f | 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 | HMDB0035454 |
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FooDB ID | FDB014138 |
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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 | 131751764 |
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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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