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 03:11:54 UTC |
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Primary ID | FDB015587 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Amyrin palmitate |
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Description | alpha-Amyrin palmitate, also known as a-amyrin palmitic acid, 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 alpha-Amyrin palmitate. |
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CAS Number | 22255-10-3 |
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Structure | |
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Synonyms | Synonym | Source |
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a-Amyrin palmitate | Generator | a-Amyrin palmitic acid | Generator | alpha-Amyrin palmitic acid | Generator | Α-amyrin palmitate | Generator | Α-amyrin palmitic acid | Generator | 3-Hexadecanoate(3beta)-urs-12-en-3-ol | HMDB | alpha-Amyryl hexadecanoate | HMDB | Urs-12-en-3beta-ol palmitate | HMDB | (3S,6AR,6BS,8ar,11R,12S,12ar,14BR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoic acid | Generator | alpha-Amyrin palmitate | MeSH | Alpha-amyrin palmitate | biospider | Alpha-amyryl hexadecanoate | biospider | Urs-12-en-3-ol, 3-hexadecanoate, (3beta)- | biospider |
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Predicted Properties | |
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Chemical Formula | C46H80O2 |
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IUPAC name | (3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate |
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InChI Identifier | InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37?,38?,39+,41+,43-,44+,45-,46-/m1/s1 |
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InChI Key | BHPGRVQWTLDDQX-YJUDZGFYSA-N |
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Isomeric SMILES | [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C3CC[C@@]12C |
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Average Molecular Weight | 665.1262 |
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Monoisotopic Molecular Weight | 664.615831804 |
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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
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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 | 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 83.07%; H 12.12%; O 4.81% | DFC |
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Melting Point | Mp 73-74° | 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]23D +52.5 (c, 1.0 in C6H6) | 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 | alpha-Amyrin palmitate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000j-0023219000-ac8cf6f294fb914d5c00 | 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 | splash10-014i-0140509000-869cf9beb2fd6a439931 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-1443903000-c90776eea93caca9b6a8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-5819205000-915717703bf4c87fff8c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0020509000-141383ee9485196bf5e0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0040903000-e113190f656b41d7eb80 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-2021900000-444cd3426a50007642d6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000009000-22979524ae5f942856d7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1090104000-5f669acec11a62485d00 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-3520519000-8e84788e06d7cd6d8093 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0aor-4011918000-6d949c16470678f3329a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9461104000-47fa833ae8c3e50ce61b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9430000000-02f50d91cf7cd63f0142 | 2021-09-22 | 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 | 185477 |
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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 | HMDB36660 |
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CRC / DFC (Dictionary of Food Compounds) ID | KDM54-Z:KDM63-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | ALPHA-AMYRIN-PALMITATE |
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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 | |
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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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