Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:42 UTC |
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Update date | 2018-05-28 23:30:53 UTC |
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Primary ID | FDB011549 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 6-O-Demethylnigerone |
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Description | 6-O-Demethylnigerone belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on 6-O-Demethylnigerone. |
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CAS Number | 76045-68-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C31H24O10 |
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IUPAC name | 5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one |
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InChI Identifier | InChI=1S/C31H24O10/c1-12-6-18(32)26-28(35)22-16(8-14(37-3)10-20(22)34)24(30(26)40-12)25-17-9-15(38-4)11-21(39-5)23(17)29(36)27-19(33)7-13(2)41-31(25)27/h6-11,34-36H,1-5H3 |
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InChI Key | YPBKRWIKGTUGIL-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(C)OC1=C2C1=C2OC(C)=CC(=O)C2=C(O)C2=C1C=C(OC)C=C2OC |
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Average Molecular Weight | 556.5163 |
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Monoisotopic Molecular Weight | 556.136946988 |
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Classification |
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Description | Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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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 | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Biphenol
- Chromone
- 1-naphthol
- Benzopyran
- Naphthalene
- 1-benzopyran
- Anisole
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 | 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 | 6-O-Demethylnigerone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-0000290000-42998e78164c5014d660 | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03k9-2000196000-38c20188bebcbaedef92 | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, "6-O-Demethylnigerone,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-O-Demethylnigerone, TBDMS_3_1, 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-0000090000-75e89d2a3129ff12abbb | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-0000090000-eefd23ac17081126c26d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4s-0000890000-d60253847901d4f88d29 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000090000-bc8c0d03b072ee2ace85 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0000190000-dbfa6e4ee693ea361f9f | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aca-1000950000-a759967ef9f853341a15 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000090000-49d1c41cc08e25618b8f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000090000-49d1c41cc08e25618b8f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0001930000-dff3f7fe80dec239b8e7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000090000-f29279b5b0e5fedcf41b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000090000-4ed171ead8aba6342fb2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00bl-0000590000-1496ff1626899d2758ab | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777013 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB33497 |
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CRC / DFC (Dictionary of Food Compounds) ID | GQN71-C:GQN72-D |
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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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