| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:46 UTC |
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| Update date | 2019-11-26 03:11:24 UTC |
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| Primary ID | FDB015296 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Anabsin |
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| Description | Anabsin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Anabsin is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 72542-39-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C30H40O7 |
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| IUPAC name | (2R,5S,8S,9S,11R,13R,14R,15R,16S,17S,19S,22S,23S,26S,27R)-11,16-dihydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^{1,17}.0^{2,14}.0^{4,13}.0^{5,9}.0^{19,27}.0^{22,26}]heptacos-3-ene-7,24-dione |
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| InChI Identifier | InChI=1S/C30H40O7/c1-11-14-7-8-28(5)22-19-18-16-10-27(4,34)9-15-12(2)25(32)35-21(15)17(16)13(3)20(18)30(22,24(14)36-26(11)33)29(6,37-28)23(19)31/h11-12,14-16,18-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 |
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| InChI Key | ISHUGAFOZRITCZ-VYRXGUTMSA-N |
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| Isomeric SMILES | [H][C@]12C[C@@](C)(O)C[C@H]3[C@H](C)C(=O)O[C@@H]3C1=C(C)[C@@]1([H])[C@]2([H])[C@@]2([H])[C@H](O)[C@@]3(C)O[C@@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C13[C@@]24[H] |
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| Average Molecular Weight | 512.6344 |
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| Monoisotopic Molecular Weight | 512.277403634 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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| Direct Parent | Terpene lactones |
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| Alternative Parents | |
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| Substituents | - Terpene lactone
- Norbornane monoterpenoid
- Monoterpenoid
- Oxane
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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 | | 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 70.29%; H 7.86%; O 21.85% | DFC |
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| Melting Point | Mp 276° dec. | 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]25D +110 (c, 1.7 in Me2CO) | 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 | 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 | splash10-01ot-0000930000-9ec97750511a7a1ed5a8 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00tb-0000900000-699642d6f98debe5e85c | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0g2c-1132900000-12fef553c4e58f6924d9 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0000970000-8c69db9e1359cbac461a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02tc-0000920000-7bda5e00f4f8bfb442a4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fka-3000900000-8b65b68949ad4a968b1d | 2016-08-03 | 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 | 15945690 |
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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 | HMDB36414 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JZK33-V:JZK33-V |
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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 | C00020968 |
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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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