Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:23 UTC |
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Update date | 2019-11-26 03:10:32 UTC |
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Primary ID | FDB014644 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 13-Hydroxy-5'-O-methylmelledonal |
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Description | 13-Hydroxy-5'-O-methylmelledonal belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on 13-Hydroxy-5'-O-methylmelledonal. |
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CAS Number | 112471-06-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C24H30O9 |
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IUPAC name | 3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate |
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InChI Identifier | InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3 |
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InChI Key | GEZFFZYSQRTAPC-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C1 |
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Average Molecular Weight | 462.4896 |
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Monoisotopic Molecular Weight | 462.188982558 |
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Classification |
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Description | Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Melleolides and analogues |
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Alternative Parents | |
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Substituents | - Melleolide-skeleton
- O-hydroxybenzoic acid ester
- P-methoxybenzoic acid or derivatives
- Methoxyphenol
- Benzoate ester
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- Benzoyl
- Phenoxy compound
- M-cresol
- Phenol ether
- Anisole
- Methoxybenzene
- Toluene
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Cyclobutanol
- Carboxylic acid derivative
- Ether
- Polyol
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aldehyde
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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Process | Naturally occurring process: |
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Role | Industrial application: 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 | 13-Hydroxy-5'-O-methylmelledonal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-6961300000-509cc4e835a45e306466 | Spectrum | Predicted GC-MS | 13-Hydroxy-5'-O-methylmelledonal, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-1019203000-1d10eab92679245a633d | Spectrum | Predicted GC-MS | 13-Hydroxy-5'-O-methylmelledonal, 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 | splash10-01r2-0110900000-383918c9c03f8307676c | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00os-0520900000-27332f80939f7767861a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02u0-1950200000-58ff66172d7789798370 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dl-0210900000-b9245b0d9e48c6c6a5b9 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03el-0530900000-6d07d4a91c2a1deeaa60 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05n0-3930000000-b5058c3c0a980faa7491 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0100900000-a5ad1a243da147541767 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qi-0840900000-b27ac1ca4ad518310da9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0apm-4540900000-9689b50457d563dcab64 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dj-0340900000-3a2d00677f33b21fc54e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02t9-0630900000-956f2e33561d8a3a8e3f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00li-2900100000-ef467a64cefa8259dade | 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 | 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 | HMDB35864 |
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CRC / DFC (Dictionary of Food Compounds) ID | KZX18-S:JTG57-V |
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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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