Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:20:35 UTC |
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Update Date | 2016-11-09 01:19:27 UTC |
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Accession Number | CHEM032375 |
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Identification |
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Common Name | (1'x,2S)-2-(1,2-Dihydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one 2'-glucoside |
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Class | Small Molecule |
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Description | (1'x,2S)-2-(1,2-Dihydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one 2'-glucoside is found in fats and oils. (1'x,2S)-2-(1,2-Dihydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one 2'-glucoside is a constituent of Angelica archangelica (angelica). |
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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 | C20H24O10 |
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Average Molecular Mass | 424.399 g/mol |
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Monoisotopic Mass | 424.137 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one |
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Traditional Name | 2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one |
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SMILES | CC(O)(COC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2 |
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InChI Identifier | InChI=1S/C20H24O10/c1-20(26,8-27-19-18(25)17(24)16(23)13(7-21)30-19)14-5-10-4-9-2-3-15(22)29-11(9)6-12(10)28-14/h2-4,6,13-14,16-19,21,23-26H,5,7-8H2,1H3 |
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InChI Key | LCIXUGGPLIEEGU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | Psoralens |
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Alternative Parents | |
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Substituents | - Psoralen
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Coumaran
- Alkyl aryl ether
- Pyranone
- Monosaccharide
- Oxane
- Benzenoid
- Pyran
- Heteroaromatic compound
- Tertiary alcohol
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Acetal
- Ether
- Primary alcohol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9517300000-6e01da88bb8a57d89c7d | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-004i-3353129000-f9695a32926e60a70299 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0660900000-1816f4262a885dd95b92 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01r2-1691200000-5e2e805ce770b259a26e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-057i-0900000000-a5104508c09de9648b98 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-2542900000-0354a296c0d2d88ae5e2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08mr-3941300000-77621784910a485640e1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05tf-8910000000-9c36f05d9d2fdceb53e3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-c7740623fe8440fadbe0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08mi-7695300000-2249119fb69012faeebb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-5940000000-fd61adf73a2488ed2e91 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0190300000-2a90be468512750200aa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002b-1290100000-b0edf053690f771ec4b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bvi-7591000000-dc9e241388fcf3cebc04 | 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 | 1D NMR | 1H 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 | HMDB0039038 |
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FooDB ID | FDB018535 |
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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 | 176058 |
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PubChem Compound ID | 131752523 |
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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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