Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:17 UTC |
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Update date | 2019-11-26 03:15:09 UTC |
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Primary ID | FDB017747 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Gancaonin D |
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Description | Gancaonin D belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone. Thus, gancaonin D is considered to be a flavonoid. Gancaonin D has been detected, but not quantified in, herbs and spices. This could make gancaonin D a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Gancaonin D. |
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CAS Number | 124596-88-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H20O7 |
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IUPAC name | 5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C21H20O7/c1-11(9-22)3-5-13-15(23)8-17(25)19-20(26)14(10-28-21(13)19)12-4-6-18(27-2)16(24)7-12/h3-4,6-8,10,22-25H,5,9H2,1-2H3/b11-3+ |
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InChI Key | UCKSAYIMWMIZQJ-QDEBKDIKSA-N |
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Isomeric SMILES | COC1=C(O)C=C(C=C1)C1=COC2=C(C\C=C(/C)CO)C(O)=CC(O)=C2C1=O |
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Average Molecular Weight | 384.3793 |
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Monoisotopic Molecular Weight | 384.120902994 |
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Classification |
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Description | Belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone. |
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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 | O-methylated isoflavonoids |
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Direct Parent | 3'-hydroxy,4'-methoxyisoflavonoids |
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Alternative Parents | |
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Substituents | - 3'-hydroxy,4'-methoxyisoflavonoid
- 4p-o-methylisoflavone
- Isoflavone
- Hydroxyisoflavonoid
- Chromone
- Methoxyphenol
- 1-benzopyran
- Benzopyran
- Phenol ether
- Phenoxy compound
- Anisole
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | Gancaonin D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-1000-0109000000-01557bbfcb5ede7a193a | Spectrum | Predicted GC-MS | Gancaonin D, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-2000029000-edf5600893eb4b0f83c1 | Spectrum | Predicted GC-MS | Gancaonin D, 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 | splash10-014r-1009000000-13b230f9e33437590b95 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01b9-3109000000-72e5b4392b9c1d9222e5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fk9-9413000000-69760b6af5026efed87d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-04a6e490c0b990ae7b4e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fsi-0039000000-baad4d64fc2919ae8033 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0l70-3449000000-97bb7a45184264259884 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-6bde363ee911627b1431 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f89-0009000000-e76819e5875942c59fd8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001r-0059000000-29a639ec2d2838d5cb8c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-477851511ea0facd835a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0019000000-d93598edf631cac4d9d6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0016-3096000000-6dc3d760c3a1ec6d125b | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4476336 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5317481 |
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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 | HMDB38396 |
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CRC / DFC (Dictionary of Food Compounds) ID | KZX29-W:KZX30-Q |
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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 | C00009904 |
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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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