Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:39 UTC |
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Update date | 2019-11-26 03:04:56 UTC |
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Primary ID | FDB011443 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 26-Methyl nigranoate |
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Description | 26-Methyl nigranoate 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 26-Methyl nigranoate. |
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CAS Number | 212830-20-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C31H48O4 |
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IUPAC name | 3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl}propanoic acid |
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InChI Identifier | InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10- |
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InChI Key | IVXMRCQSVUIHRC-YVNNLAQVSA-N |
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Isomeric SMILES | COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C |
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Average Molecular Weight | 484.7104 |
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Monoisotopic Molecular Weight | 484.355260024 |
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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
- Carbocyclic fatty acid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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 | 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 | 26-Methyl nigranoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0690-1012900000-cd83a7bc62ae8dadbf1b | Spectrum | Predicted GC-MS | 26-Methyl nigranoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-5100690000-5dbd89051fc95f6f237f | Spectrum | Predicted GC-MS | 26-Methyl nigranoate, 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 | splash10-00kr-0000900000-efb84ba38bfd9ba6f6b8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fbi-1108900000-27ee8255f3909cc9bd00 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-2019300000-a7daa6dc255c58a928e3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-c819de5ace364abad44f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2000900000-d9c77b13c2f814e39d68 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000400000-6c7c2c6f7d8423f5a6ea | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9614700000-2670f845ca151e2bd013 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9113300000-7c24dfdde1a765023eaa | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9110100000-d96b09492b1c13206413 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-a311cec9da1c3bb464c8 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1009700000-a356c171e96330c65945 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-059t-3005900000-0713aacf5fc7aa5faaa0 | 2021-09-25 | 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 | HMDB33409 |
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CRC / DFC (Dictionary of Food Compounds) ID | KXL32-W:GOV33-S |
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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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