| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 00:18:29 UTC |
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| Update Date | 2016-11-09 01:18:38 UTC |
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| Accession Number | CHEM028228 |
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| Identification |
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| Common Name | 6alpha-Hydroxyisomedicarpin |
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| Class | Small Molecule |
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| Description | Isolated from fungus-infected leaves of Melilotus alba (white melilot). 6alpha-Hydroxyisomedicarpin is found in pulses and fruits. |
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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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| 6a-Hydroxyisomedicarpin | Generator | | 6Α-hydroxyisomedicarpin | Generator | | 6a,9-Dihydroxy-3-methoxypterocarpan | HMDB |
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| Chemical Formula | C16H14O5 |
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| Average Molecular Mass | 286.279 g/mol |
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| Monoisotopic Mass | 286.084 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 5-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-10,14-diol |
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| Traditional Name | 5-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-10,14-diol |
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| SMILES | COC1=CC2=C(C=C1)C1OC3=C(C=CC(O)=C3)C1(O)CO2 |
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| InChI Identifier | InChI=1S/C16H14O5/c1-19-10-3-4-11-13(7-10)20-8-16(18)12-5-2-9(17)6-14(12)21-15(11)16/h2-7,15,17-18H,8H2,1H3 |
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| InChI Key | MENGTHFLVHDIFW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Isoflavonoids |
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| Sub Class | Furanoisoflavonoids |
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| Direct Parent | Pterocarpans |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ap0-1490000000-252d5b3b556c487626c2 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-06dr-9316500000-e8e2c8571d171abe1f86 | 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 | splash10-000i-0090000000-9641d8b9a1afe1c90dd3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-7a0980eeefa483b5b865 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-9010000000-382f3c39adc712ca70a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-61774ec2cef1625fb2ce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-4af9e2e3561c3950ae03 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0699-2090000000-eeaadde5693fb0299972 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-b239d41c6032c85540b2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0190000000-7721aef56b8448f27f50 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03y1-5930000000-55772c1073aa5000fc75 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-14912e1703be5edd027d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-58ba825df70e2d0f5f44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fr6-3190000000-50579689b1a87df9d30a | 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 | HMDB0034114 |
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| FooDB ID | FDB012382 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00009676 |
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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 | 24843050 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 44257486 |
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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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