Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:33 UTC |
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Update date | 2019-11-26 03:13:33 UTC |
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Primary ID | FDB016649 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Artenolide |
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Description | Artenolide belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Artenolide has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make artenolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Artenolide. |
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CAS Number | 113807-34-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C30H40O8 |
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IUPAC name | (3'S,3aS,6'S,7'S,9bS,10'S)-6,8,9,10'-tetrahydroxy-1',6,6',9,10'-pentamethyl-3a,4,5,6,8,9,9a,9b-octahydro-2H-4'-oxaspiro[azuleno[4,5-b]furan-3,13'-tetracyclo[10.2.1.0²,¹¹.0³,⁷]pentadecan]-2'(11')-ene-2,5'-dione |
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InChI Identifier | InChI=1S/C30H40O8/c1-13-14-6-8-28(4,35)19-17-11-26(2,21(19)22(14)37-24(13)32)12-30(17)15-7-9-27(3,34)16-10-18(31)29(5,36)20(16)23(15)38-25(30)33/h10,13-15,17-18,20,22-23,31,34-36H,6-9,11-12H2,1-5H3/t13-,14-,15+,17?,18?,20?,22-,23-,26?,27?,28-,29?,30?/m0/s1 |
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InChI Key | INWDFSUZZFAFBJ-HXCFRXSLSA-N |
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Isomeric SMILES | C[C@H]1[C@@H]2CC[C@](C)(O)C3=C([C@H]2OC1=O)C1(C)CC3C2(C1)[C@@H]1CCC(C)(O)C3=CC(O)C(C)(O)C3[C@H]1OC2=O |
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Average Molecular Weight | 528.6338 |
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Monoisotopic Molecular Weight | 528.272318256 |
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Classification |
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Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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Disposition | Route of exposure: Source: Biological location: |
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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 | Artenolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03e9-2542960000-e0654ebd9aabaa6cc9fd | Spectrum | Predicted GC-MS | Artenolide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-1142319000-88ca1ae018b7c90acb63 | Spectrum | Predicted GC-MS | Artenolide, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TMS_4_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Artenolide, TBDMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-03dl-0000790000-254a5a0d94f09a8b8a31 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01pc-0000920000-405763960f7e14365792 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fkj-0490800000-8b31ccfdc0f94966950a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-0000590000-284c858ca84a8c6da2d9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a7i-0000960000-5cee860ce5b34f9a2dc9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000j-0031900000-409221c0f8056b3989f3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000190000-530a2616fd547564c764 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000290000-253bfa45a9e250240a47 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-0300890000-020c71a02fd4ec897070 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01tc-0000490000-2d79a9dba67f08520337 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0929-0102950000-5f9ecd9972ed1129ecf4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-1198400000-6ab4da09a7e055d31d04 | 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 | 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 | HMDB37565 |
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CRC / DFC (Dictionary of Food Compounds) ID | KSG02-F:KSG02-F |
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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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