Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:19:24 UTC |
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Update Date | 2016-11-09 01:18:39 UTC |
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Accession Number | CHEM028251 |
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Identification |
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Common Name | (-)-cis-Rotenolone |
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Class | Small Molecule |
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Description | (-)-cis-Rotenolone is found in jicama. (-)-cis-Rotenolone is isolated from Pachyrrhizus erosus (yam 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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(-)-cis-12a-Hydroxyrotenone | HMDB | 1,2,12,12a-tetrahydro-6a-Hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-(2R,6ar,12ar)-[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6ah)-one | HMDB | 12-Hydroxyrotenone | HMDB | 12alpha-Hydroxyrotenone | HMDB | 6a-beta,12a-beta-Rotenolone | HMDB | 6Ab,12ab-rotenolone | HMDB | Rotenalone | HMDB | Rotenolon I | HMDB | Rotenolone | HMDB | Rotenolone I | HMDB | 6 alpha(beta),12 alpha(beta)-Rotenolone | MeSH | Rotenolone, (2R-(2alpha,6aalpha,12aalpha))-isomer | MeSH | Rotenolone, (2R-(2alpha,6abeta,12aalpha))-isomer | MeSH | Rotenolone, (2R-(2alpha,6aalpha,12abeta))-isomer | MeSH |
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Chemical Formula | C23H22O7 |
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Average Molecular Mass | 410.417 g/mol |
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Monoisotopic Mass | 410.137 g/mol |
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CAS Registry Number | 509-96-6 |
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IUPAC Name | (1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3,8,10,14(19),15,17-hexaen-12-one |
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Traditional Name | rotenolone |
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SMILES | [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1(O)C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C |
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InChI Identifier | InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 |
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InChI Key | JFVKWCYZKMUTLH-AYPBNUJASA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. |
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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 | Rotenoids |
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Direct Parent | Rotenones |
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Alternative Parents | |
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Substituents | - Rotenone or derivatives
- 8-prenylated isoflavanone
- Isoflavanone
- Isoflavan
- Chromone
- 1-benzopyran
- Chromane
- Benzopyran
- Coumaran
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Ketone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | splash10-0udj-2898000000-a911918046b993e78796 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0v4i-9420700000-d42a2e5be951b642755e | 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 | splash10-03di-1223900000-9a1f17cd964abaa81aa8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w29-2394300000-b8d33d58c295207f77a3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-2930000000-7ebdad6df07b04059cf4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0011900000-068963a903131042e2de | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0059600000-b085e22dff915ed213c1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udr-1933000000-acb18ae95eb8c0f59fb9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-13ca06aa040c9821ae69 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0325900000-33ff0fbbe9523120bd61 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-1869100000-793032f9edca87024cfd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000900000-cc474c0f71581fe9b76f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0115900000-866e3635b32607356e9c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zi0-3395000000-409148100e6d88cb50cd | 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 | HMDB0034145 |
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FooDB ID | FDB012420 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00002537 |
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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 | 61491 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 68184 |
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Kegg Compound ID | C10464 |
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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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