Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:24 UTC |
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Update date | 2019-11-26 03:19:45 UTC |
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Primary ID | FDB021008 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Heterophylol |
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Description | Heterophylol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Heterophylol has been detected, but not quantified in, fruits. This could make heterophylol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heterophylol. |
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CAS Number | 152841-81-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C26H32O4 |
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IUPAC name | 9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-en-1-yl)-6a,7,12,12a-tetrahydro-6H-5-oxatetraphen-3-ol |
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InChI Identifier | InChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3 |
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InChI Key | VDNFSSVVXBUKRX-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(OC)=C2CC3C(CC2=C1CC=C(C)C)C(C)(C)OC1=C3C=CC(O)=C1 |
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Average Molecular Weight | 408.5299 |
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Monoisotopic Molecular Weight | 408.230059512 |
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Classification |
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Description | Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | |
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Substituents | - Naphthopyran
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Tetralin
- Naphthalene
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Pyran
- 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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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Heterophylol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-1149000000-c2a0073e7b0316a5ba11 | Spectrum | Predicted GC-MS | Heterophylol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-2041900000-af7de81e7707316cbf56 | Spectrum | Predicted GC-MS | Heterophylol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0016900000-d70570213dcb6e1dcc40 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-1159100000-1b81804d146d7fdf9e52 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-7196000000-50b6d67a7f7e9bbe6cf2 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0001900000-20e1048f1f71db82967a | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0009800000-3a3081a048efdfbc879a | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03k9-1009000000-24a57a9a8174e85ea4da | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pb9-0007900000-93886434121dc693a272 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-0196300000-5c7d6b776a32bd4ef174 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0r0d-1039000000-bdc92ecf5599358322c1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-150cf3642e69ed410a9d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0005900000-7c0f4a5f79e3a3344e79 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-0009100000-52b17b5c0e376d23dca7 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 394455 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41126 |
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CRC / DFC (Dictionary of Food Compounds) ID | NJB01-B:NJB01-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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