Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:21 UTC |
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Update date | 2018-05-28 22:12:44 UTC |
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Primary ID | FDB002404 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Janthitrem G |
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Description | Janthitrem G, also known as antibiotic NLF-ii or permycin a, belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review a small amount of articles have been published on Janthitrem G. |
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CAS Number | 90986-51-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C39H51NO6 |
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IUPAC name | 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate |
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InChI Identifier | InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3 |
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InChI Key | PGYSJEQVCATFBQ-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O |
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Average Molecular Weight | 629.8253 |
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Monoisotopic Molecular Weight | 629.371638369 |
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Classification |
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Description | Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | |
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Substituents | - Naphthopyran
- Naphthalene
- 3-alkylindole
- Indane
- Indole
- Indole or derivatives
- Benzenoid
- Pyran
- Cyclic alcohol
- Heteroaromatic compound
- Tertiary alcohol
- Pyrrole
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Azacycle
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen 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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Physiological effect | Health effect: |
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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 | Janthitrem G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0c0u-6001396000-bcf00a7be951a3b83b97 | Spectrum | Predicted GC-MS | Janthitrem G, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Janthitrem G, "Janthitrem G,1TMS,#1" TMS, 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 | splash10-03e9-1000198000-9cc3c3fc759d71bd01f5 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000090000-5e79491898c50ee1f8c4 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xr-4002950000-df54d69583fda30f6b0d | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-4000069000-768eacf04f771ce6d228 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-07y0-5000194000-dc72c776c640d64a3ae7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100430000-2e7232a75660a0526512 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05p9-2000093000-a7179a1ecad58edbd2b7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-9100030000-e223a97f62dc5c33ddb7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000049000-8fb9d34d8d88788e364d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0002197000-dd28a8307b7420127a90 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0api-9045581000-ea143d166d2d9fdbc23e | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8569675 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10394234 |
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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 | HMDB30531 |
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CRC / DFC (Dictionary of Food Compounds) ID | CLN38-W:CLN41-S |
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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 | C00023596 |
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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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