| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-03-17 23:26:48 UTC |
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| Update date | 2019-11-26 03:20:43 UTC |
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| Primary ID | FDB021687 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | delta-Maslinic acid methyl ester |
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| Description | Delta-maslinic acid methyl ester, also known as δ-maslinate methyl ester, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Delta-maslinic acid methyl ester is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delta-maslinic acid methyl ester can be found in olive, which makes delta-maslinic acid methyl ester a potential biomarker for the consumption of this food product. |
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| CAS Number | 54836-91-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C31H50O4 |
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| IUPAC name | methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate |
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| InChI Identifier | InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h21-24,32-33H,9-18H2,1-8H3 |
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| InChI Key | WUGPMNNYJCMJOJ-UHFFFAOYSA-N |
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| Isomeric SMILES | COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2 |
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| Average Molecular Weight | 486.7263 |
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| Monoisotopic Molecular Weight | 486.370910088 |
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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
- Methyl ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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| Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-000i-0000900000-b6e314f68d7a97011a77 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ldr-0112900000-fc3730a79cbfd44610b0 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-1115900000-aa5b96373d2a3d376c82 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-cd01a68672dc47e51ed9 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-3c0c36ca16050ee03348 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08i9-0000900000-64a16989b94555ea8de6 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000900000-5be20bc5d9ed311a5ca4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03y0-1013900000-bc1c8ac11365fac04b14 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udl-2579600000-4170213f9982b2d713e9 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-19483a68ef352c686e6e | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-b3b9c43cd79022b170b0 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0000900000-0e7a72531b17e7dc7a43 | 2021-10-21 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | JKC39-M:JJZ60-Q |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | METHYL-DELTA-MASLINATE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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