Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:10 UTC |
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Update date | 2019-11-26 03:02:52 UTC |
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Primary ID | FDB008607 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Chaetoglobosin N |
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Description | Chaetoglobosin N belongs to the class of organic compounds known as chaetoglobosins. These are cytochalasans with a structure in which the hydrogenated isoindole bears an (indol-3-yl)methyl group. Chaetoglobosin N is a very strong basic compound (based on its pKa). Chaetoglobosin N has been detected, but not quantified in, cereals and cereal products. This could make chaetoglobosin N a potential biomarker for the consumption of these foods. |
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CAS Number | 156980-59-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C33H38N2O5 |
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IUPAC name | (7E,9S,11E,13R,14S,16R,17S,18R,19S)-21-hydroxy-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11,20-triene-2,5,6-trione |
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InChI Identifier | InChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15+/t17-,19+,20-,23-,27-,28-,30-,32+,33?/m0/s1 |
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InChI Key | KPZHIOQEYKRXQD-KHQVSARKSA-N |
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Isomeric SMILES | [H][C@]1(NC(=O)C23[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O)[C@@H]2O[C@]2(C)[C@@H](C)[C@@]13[H])[C@H](C)C1=CNC2=C1C=CC=C2 |
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Average Molecular Weight | 542.6652 |
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Monoisotopic Molecular Weight | 542.278072336 |
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Classification |
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Description | Belongs to the class of organic compounds known as chaetoglobosins. These are cytochalasans with a structure in which the hydrogenated isoindole bears an (indol-3-yl)methyl group. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Cytochalasans |
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Sub Class | Chaetoglobosins |
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Direct Parent | Chaetoglobosins |
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Alternative Parents | |
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Substituents | - Chaetoglobosin skeleton
- Macrolactam
- Isoindolone
- 3-alkylindole
- Indole
- Indole or derivatives
- Isoindoline
- Isoindole or derivatives
- Oxepane
- Benzenoid
- Substituted pyrrole
- 2-pyrrolidone
- Pyrrolidone
- Heteroaromatic compound
- Pyrrole
- Pyrrolidine
- Carboxamide group
- Cyclic ketone
- Ketone
- Lactam
- Secondary carboxylic acid amide
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Azacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | |
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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 | splash10-002f-0000090000-c8b91378250d16af2477 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-1201190000-59ec08a3130bd35f4623 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-4900500000-9de9278ab5f6adbe5e39 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000090000-cef9bcdc6db0c004b958 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-2101290000-ebae3dffe492fd4c5ead | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9115610000-9f3473fb1f65c5ea5a3f | 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 | 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 | HMDB31919 |
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CRC / DFC (Dictionary of Food Compounds) ID | DOJ01-S:DOK39-O |
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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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