| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:28 UTC |
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| Update date | 2019-11-26 03:10:45 UTC |
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| Primary ID | FDB014783 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | O-Methylganoderic acid O |
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| Description | O-Methylganoderic acid O, also known as O-methylganoderate O, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on O-Methylganoderic acid O. |
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| CAS Number | 111-40-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C37H56O9 |
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| IUPAC name | (2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid |
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| InChI Identifier | InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+ |
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| InChI Key | GXKWNYCHKLAQPO-UDWIEESQSA-N |
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| Isomeric SMILES | COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O)OC(C)=O |
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| Average Molecular Weight | 644.8351 |
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| Monoisotopic Molecular Weight | 644.39243339 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Bile acid, alcohol, or derivatives
- Steroid ester
- Steroid acid
- Steroid
- Tetracarboxylic acid or derivatives
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Biological location: Route of exposure: 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 | O-Methylganoderic acid O, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0080-1001392000-c1e06c0e31e8e3de579a | Spectrum | | Predicted GC-MS | O-Methylganoderic acid O, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | O-Methylganoderic acid O, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | O-Methylganoderic acid O, "O-Methylganoderic acid O,1TMS,#1" TMS, 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 | splash10-0f7a-0000096000-a3ce6508e64919ef350d | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000091000-4a4d8a7171a6be474f9c | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0101090000-4c864e21299ecab49bf1 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udl-1000049000-3c914d2d31a101fc87b0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pbl-1000094000-013f878ff2bab2be3a73 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2000090000-e9c58f66208e41f8def9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000000000-c67e97533b028a7f652f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000021000-60078d95dcd91cbbd841 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9400000000-a2961e9d0d491f6b9dd8 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00bi-0100190000-9ff6df76784c62291044 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0200290000-2027d261560327abd4fd | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03k9-5901330000-edae20b3364e11037aaf | 2021-09-23 | 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 | HMDB35978 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JVS37-L:JVS34-I |
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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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