Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:21 UTC |
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Update date | 2019-11-26 03:19:38 UTC |
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Primary ID | FDB020921 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Physagulin B |
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Description | Physagulin B belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review a significant number of articles have been published on Physagulin B. |
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CAS Number | 146713-97-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C30H39ClO7 |
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IUPAC name | 7-chloro-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8,11-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate |
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InChI Identifier | InChI=1S/C30H39ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,34,36H,9-13H2,1-6H3 |
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InChI Key | YTYRPIHQJLEEEG-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(Cl)CC=CC(=O)C4(C)C3CCC12C |
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Average Molecular Weight | 547.079 |
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Monoisotopic Molecular Weight | 546.238431309 |
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Classification |
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Description | Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form 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 | Steroids and steroid derivatives |
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Sub Class | Steroid lactones |
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Direct Parent | Withanolides and derivatives |
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Alternative Parents | |
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Substituents | - Withanolide-skeleton
- Steroid ester
- 5-halo-steroid
- Halo-steroid
- 14-hydroxysteroid
- 6-hydroxysteroid
- Hydroxysteroid
- 1-oxosteroid
- Oxosteroid
- Dihydropyranone
- Cyclohexenone
- Dicarboxylic acid or derivatives
- Pyran
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Halohydrin
- Chlorohydrin
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Alkyl chloride
- Carbonyl group
- Organochloride
- Organooxygen compound
- Alkyl halide
- 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 | Biological location: Route of exposure: 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 | |
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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 | Physagulin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-9215710000-0a680f28a059c00e5bb3 | Spectrum | Predicted GC-MS | Physagulin B, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-5001269000-a8ab1b316ccc004297c6 | Spectrum | Predicted GC-MS | Physagulin B, "Physagulin B,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Physagulin B, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Physagulin B, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Physagulin B, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Physagulin B, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Physagulin B, TBDMS_2_1, 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 | splash10-004j-0000690000-d09b28fe1abadf3d27d4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-005i-2010940000-1b141b39ecd3d4493a4c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gdi-5101930000-d8e7105acc952008da18 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-2000190000-c6e21ea1286082379162 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pbi-4100690000-f4b327ce2409b5634615 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9200400000-e1918911dae90d5bdb49 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01r2-0203690000-e7fedbd6eb6195de9ee9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ufr-1102950000-ae5a45c185ddbfc32d29 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-2193410000-11b0fd098593350479d4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1000290000-462a9546e484a1299016 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pba-6001490000-7ff1720b148f3c4bbbf3 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4m-9312620000-b80e14ae21719e74fbb4 | 2021-09-24 | 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 | 85083174 |
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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 | HMDB41048 |
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CRC / DFC (Dictionary of Food Compounds) ID | NGN00-N:NGN00-N |
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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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