| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:59:36 UTC |
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| Update Date | 2016-11-09 01:15:58 UTC |
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| Accession Number | CHEM019295 |
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| Identification |
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| Common Name | Siccanin |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | |
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| Chemical Formula | C22H30O3 |
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| Average Molecular Mass | 342.479 g/mol |
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| Monoisotopic Mass | 342.219 g/mol |
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| CAS Registry Number | 22733-60-4 |
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| IUPAC Name | (4R,12S,15S,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.0¹,¹⁵.0⁴,²⁰.0⁵,¹⁰]icosa-5,7,9-trien-6-ol |
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| Traditional Name | (4R,12S,15S,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.0¹,¹⁵.0⁴,²⁰.0⁵,¹⁰]icosa-5,7,9-trien-6-ol |
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| SMILES | [H][C@]12OCC34CCCC(C)(C)[C@]3([H])CC[C@](C)(OC3=CC(C)=CC(O)=C13)[C@]24[H] |
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| InChI Identifier | InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22?/m0/s1 |
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| InChI Key | UGGAILYEBCSZIV-NPVRBOKNSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan 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 | Isoflavans |
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| Direct Parent | Isoflavanols |
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| Alternative Parents | |
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| Substituents | - Isoflavanol
- Dibenzopyran
- Xanthene
- Naphthopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Naphthalene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Pyran
- Tetrahydrofuran
- Ether
- Organoheterocyclic compound
- Dialkyl ether
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0019000000-6342acf79b1075dcd6d7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-3039000000-04458e6f439299cf46cd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0536-9302000000-eaffd1f4a91fdac227ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-b150747a2a797499201a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0009000000-ba4753ea48503aa92af9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2973000000-31bd7a0477bb5f23aa2d | 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 | Not Available |
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| FooDB ID | Not Available |
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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 | 192160 |
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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 | Not Available |
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