| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:02 UTC |
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| Update date | 2018-05-28 22:20:15 UTC |
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| Primary ID | FDB008335 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid |
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| Description | 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid, also known as 3β-acetoxy-11α-methoxy-12-ursen-28-Oate, 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 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid. |
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| CAS Number | 189139-96-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C34H54O5 |
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| IUPAC name | methyl 10-(acetyloxy)-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
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| InChI Identifier | InChI=1S/C34H54O5/c1-20-11-16-34(29(36)38-10)18-17-32(7)23(27(34)21(20)2)19-24(37-9)28-31(6)14-13-26(39-22(3)35)30(4,5)25(31)12-15-33(28,32)8/h19-21,24-28H,11-18H2,1-10H3 |
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| InChI Key | URPWCDDDSKJTOF-UHFFFAOYSA-N |
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| Isomeric SMILES | COC1C=C2C3C(C)C(C)CCC3(CCC2(C)C2(C)CCC3C(C)(C)C(CCC3(C)C12)OC(C)=O)C(=O)OC |
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| Average Molecular Weight | 542.7896 |
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| Monoisotopic Molecular Weight | 542.397124838 |
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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
- Dicarboxylic acid or derivatives
- Methyl ester
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01rx-3133690000-99ffd0aade8a351a7552 | 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 | splash10-01ox-0000390000-46ffb1980124fbe4c384 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-0111950000-fa75290420c4ee789198 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ncd-2232920000-c42413a138a7968882c7 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1000590000-bdfea08bd1eb3fabeb8a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05ng-3000950000-4248f7f2246bbceb5ad6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o0-4000910000-c62795611315b98347af | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4l-9000170000-8e92c2f59a99cb4356b5 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000020000-005b8c3c7aa68330e0f5 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05ox-4000920000-96bf679416f768b56331 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-0000930000-ca90c19b5d07a387a3f6 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00e9-1113920000-17963d3f996f2770725d | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01bi-6912300000-3e71f6b9868aab844179 | 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 | HMDB31675 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KMG48-H:DGO41-Z |
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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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