Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:48:43 UTC |
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Update Date | 2022-03-07 02:56:11 UTC |
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HMDB ID | HMDB0039381 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Americanol A |
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Description | Americanol A belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Americanol A has been detected, but not quantified in, fruits. This could make americanol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Americanol A. |
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Structure | OC\C=C/C1=CC2=C(OC(C(CO)O2)C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1- |
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Synonyms | Not Available |
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Chemical Formula | C18H18O6 |
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Average Molecular Weight | 330.3319 |
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Monoisotopic Molecular Weight | 330.110338308 |
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IUPAC Name | 4-[3-(hydroxymethyl)-6-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol |
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Traditional Name | 4-[3-(hydroxymethyl)-6-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol |
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CAS Registry Number | 133838-65-0 |
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SMILES | OC\C=C/C1=CC2=C(OC(C(CO)O2)C2=CC(O)=C(O)C=C2)C=C1 |
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InChI Identifier | InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1- |
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InChI Key | NKYXNCKZTCGVJJ-UPHRSURJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxanes |
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Sub Class | Phenylbenzodioxanes |
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Direct Parent | Phenylbenzo-1,4-dioxanes |
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Alternative Parents | |
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Substituents | - 2-phenylbenzo-1,4-dioxane
- Benzo-1,4-dioxane
- Catechol
- Styrene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Para-dioxin
- Benzenoid
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 125 - 128 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 701.4 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Americanol A,1TMS,isomer #1 | C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(CO)OC2=C1 | 3321.8 | Semi standard non polar | 33892256 | Americanol A,1TMS,isomer #2 | C[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O)C(O)=C1 | 3228.2 | Semi standard non polar | 33892256 | Americanol A,1TMS,isomer #3 | C[Si](C)(C)OC1=CC(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)=CC=C1O | 3215.7 | Semi standard non polar | 33892256 | Americanol A,1TMS,isomer #4 | C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)C=C1O | 3229.7 | Semi standard non polar | 33892256 | Americanol A,2TMS,isomer #1 | C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C)OC2=C1 | 3186.8 | Semi standard non polar | 33892256 | Americanol A,2TMS,isomer #2 | C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO)OC2=C1 | 3248.5 | Semi standard non polar | 33892256 | Americanol A,2TMS,isomer #3 | C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO)OC2=C1 | 3240.9 | Semi standard non polar | 33892256 | Americanol A,2TMS,isomer #4 | C[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O[Si](C)(C)C)C(O)=C1 | 3171.4 | Semi standard non polar | 33892256 | Americanol A,2TMS,isomer #5 | C[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O)C(O[Si](C)(C)C)=C1 | 3161.2 | Semi standard non polar | 33892256 | Americanol A,2TMS,isomer #6 | C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)C=C1O[Si](C)(C)C | 3241.2 | Semi standard non polar | 33892256 | Americanol A,3TMS,isomer #1 | C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)C(CO[Si](C)(C)C)OC2=C1 | 3147.6 | Semi standard non polar | 33892256 | Americanol A,3TMS,isomer #2 | C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(CO[Si](C)(C)C)OC2=C1 | 3149.8 | Semi standard non polar | 33892256 | Americanol A,3TMS,isomer #3 | C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(CO)OC2=C1 | 3241.5 | Semi standard non polar | 33892256 | Americanol A,3TMS,isomer #4 | C[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 3164.8 | Semi standard non polar | 33892256 | Americanol A,4TMS,isomer #1 | C[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(CO[Si](C)(C)C)OC2=C1 | 3155.0 | Semi standard non polar | 33892256 | Americanol A,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(CO)OC2=C1 | 3599.6 | Semi standard non polar | 33892256 | Americanol A,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O)C(O)=C1 | 3505.1 | Semi standard non polar | 33892256 | Americanol A,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)=CC=C1O | 3502.3 | Semi standard non polar | 33892256 | Americanol A,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)C=C1O | 3525.9 | Semi standard non polar | 33892256 | Americanol A,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O)=C3)C(CO[Si](C)(C)C(C)(C)C)OC2=C1 | 3745.3 | Semi standard non polar | 33892256 | Americanol A,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(CO)OC2=C1 | 3771.9 | Semi standard non polar | 33892256 | Americanol A,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO)OC2=C1 | 3750.4 | Semi standard non polar | 33892256 | Americanol A,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1 | 3698.5 | Semi standard non polar | 33892256 | Americanol A,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3676.9 | Semi standard non polar | 33892256 | Americanol A,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC=C(/C=C\CO)C=C3OC2CO)C=C1O[Si](C)(C)C(C)(C)C | 3731.8 | Semi standard non polar | 33892256 | Americanol A,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(CO[Si](C)(C)C(C)(C)C)OC2=C1 | 3920.0 | Semi standard non polar | 33892256 | Americanol A,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO[Si](C)(C)C(C)(C)C)OC2=C1 | 3904.3 | Semi standard non polar | 33892256 | Americanol A,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO)OC2=C1 | 3955.3 | Semi standard non polar | 33892256 | Americanol A,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OCC1OC2=CC(/C=C\CO)=CC=C2OC1C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 3869.9 | Semi standard non polar | 33892256 | Americanol A,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC/C=C\C1=CC=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(CO[Si](C)(C)C(C)(C)C)OC2=C1 | 4065.0 | Semi standard non polar | 33892256 |
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