Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 01:35:30 UTC |
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Update Date | 2016-11-09 01:18:59 UTC |
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Accession Number | CHEM030003 |
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Identification |
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Common Name | Gladiatoside B2 |
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Class | Small Molecule |
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Description | Gladiatoside B2 is found in pulses. Gladiatoside B2 is a constituent of the seeds of Canavalia gladiata (sword bean) |
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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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(-)-Gladiatoside b2 | HMDB | 2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoic acid | Generator |
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Chemical Formula | C47H56O25 |
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Average Molecular Mass | 1020.933 g/mol |
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Monoisotopic Mass | 1020.311 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate |
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Traditional Name | 2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate |
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SMILES | COC1=C(C=CC=C1)C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C3=O)=C2)C1O |
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InChI Identifier | InChI=1S/C47H56O25/c1-16-28(50)33(55)36(58)44(64-16)63-15-26-31(53)35(57)42(72-45-37(59)34(56)29(51)17(2)65-45)47(69-26)71-41-32(54)27-23(49)13-21(14-25(27)68-39(41)19-9-11-20(48)12-10-19)67-46-38(60)40(30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-31,33-38,40,42,44-53,55-60H,15H2,1-4H3 |
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InChI Key | VUBCUXVHRXVASQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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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 | Flavonoid-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Flavonoid-7-o-glycoside
- Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Flavone
- Phenolic glycoside
- O-methoxybenzoic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzoate ester
- Benzopyran
- 1-benzopyran
- Benzoic acid or derivatives
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- Benzoyl
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Polyol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- 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 | splash10-0l6u-5020090560-41bb3b7ecc8c83b5b981 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-0060090310-6c923bcf732c322852ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000l-1171090210-86226382f1c5ea97b553 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ldi-9610031552-aac823f756bfcf6785bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w2a-4900240421-054ce6b8db07993fdecd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0wnl-2941150001-a492059c6876aea89f84 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2000090000-d0ecda1dad773dade9a6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01i0-9000090000-5c1475466c5218021195 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000090000-20a0ae819efb671c9968 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-40268724c3b65a026c29 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000050000-db951b418d758f24f2ad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03xr-0000090000-7f7f0a66e321c827ae51 | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | 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 | HMDB0036257 |
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FooDB ID | FDB015121 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00032997 |
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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 | 85263314 |
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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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