Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:56 UTC |
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Update date | 2019-11-26 03:11:55 UTC |
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Primary ID | FDB015602 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3alpha-Acetoxy-11-keto-beta-boswellic acid |
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Description | 3alpha-Acetoxy-11-keto-beta-boswellic acid, also known as 3α-acetoxy-11-keto-β-boswellate, 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 3alpha-Acetoxy-11-keto-beta-boswellic acid. |
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CAS Number | 67416-61-9 |
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Structure | |
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Synonyms | Synonym | Source |
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3a-Acetoxy-11-keto-b-boswellate | Generator | 3a-Acetoxy-11-keto-b-boswellic acid | Generator | 3alpha-Acetoxy-11-keto-beta-boswellate | Generator | 3Α-acetoxy-11-keto-β-boswellate | Generator | 3Α-acetoxy-11-keto-β-boswellic acid | Generator | (3R,4R,6AR,6BS,8ar,11R,12S,12ar,14BS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate | HMDB |
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Predicted Properties | |
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Chemical Formula | C32H48O5 |
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IUPAC name | (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid |
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InChI Identifier | InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25+,26?,28-,29+,30-,31-,32-/m1/s1 |
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InChI Key | HMMGKOVEOFBCAU-MFIYSICPSA-N |
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Isomeric SMILES | C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C |
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Average Molecular Weight | 512.7205 |
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Monoisotopic Molecular Weight | 512.350174646 |
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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
- 15-hydroxysteroid
- Hydroxysteroid
- Steroid
- Cyclohexenone
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 74.96%; H 9.44%; O 15.60% | DFC |
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Melting Point | Mp 271° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]D +87.3 (c, 4.2 in CHCl3) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | 3alpha-Acetoxy-11-keto-beta-boswellic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00l2-1023900000-374d4281e388c097f69e | Spectrum | Predicted GC-MS | 3alpha-Acetoxy-11-keto-beta-boswellic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01b9-3013190000-33293c5dcf5addaa6cdd | 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 | splash10-03ka-0000930000-aee9a09e734930cdc2ad | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-106r-0001900000-ac630e78d09d716bdde9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-2302900000-c09d590b534a16c5d2e6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02t9-1000950000-649eb66990ff8e87c64d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-1000900000-aab9e0f247c95f354882 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05i3-3000900000-2d2a516b49879d166336 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000390000-1b9c1118e9cd9593984f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fr-0011950000-f4ab437a36afa218e1f9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-5971410000-5b078bbadfbaab5d9206 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9000020000-f3b15eadb33448823e1e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000040000-e377c5bb703d0def9d49 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000050000-0c34dd8f0390270221b6 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 16461918 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 17973666 |
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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 | HMDB36672 |
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CRC / DFC (Dictionary of Food Compounds) ID | MTS04-S:KDS65-H |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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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