Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:22 UTC |
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Update date | 2019-11-26 03:15:21 UTC |
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Primary ID | FDB017869 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Polyporusterone B |
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Description | Polyporusterone B belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Based on a literature review a significant number of articles have been published on Polyporusterone B. |
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CAS Number | 141360-89-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C28H44O6 |
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IUPAC name | 14-(2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one |
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InChI Identifier | InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3 |
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InChI Key | OQDKHYZVFZGSRC-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C(=C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C |
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Average Molecular Weight | 476.6454 |
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Monoisotopic Molecular Weight | 476.31378914 |
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Classification |
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Description | Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Pentahydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergostane-skeleton
- Ergosterol-skeleton
- Pentahydroxy bile acid, alcohol, or derivatives
- Ecdysteroid
- 22-hydroxysteroid
- 20-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 6-oxosteroid
- Oxosteroid
- 2-hydroxysteroid
- 14-hydroxysteroid
- Hydroxysteroid
- Delta-7-steroid
- Cyclohexenone
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | Polyporusterone B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06vi-4073900000-b624830af89db1fa970c | Spectrum | Predicted GC-MS | Polyporusterone B, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-2101019000-b7bb1fe6231e5b363791 | Spectrum | Predicted GC-MS | Polyporusterone B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Polyporusterone B, non-derivatized, 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 | splash10-0a6u-0001900000-9a2a3fd5aa88ae11b781 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ziu-5119600000-73a308db1d95e8d4d5c9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-9125200000-47902654e35a6ba00546 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0001900000-7a5646b3542bec99b288 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pyi-2209700000-538a2cb8351ae299c3b4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-032a-3129100000-8130dc0e5b942e2b5458 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-12b54c727a4823f7cbd9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0006900000-f9bcd65d3bc4f0481d1c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01oy-4009500000-8a88973480a9f5c0ebde | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0007900000-e26910f05b374dceaf15 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0007-9402100000-e12bc22857c549899d9d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016u-9624000000-ae209609afec781cd6ca | 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 | HMDB38496 |
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CRC / DFC (Dictionary of Food Compounds) ID | LBN23-R:LBN24-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 | 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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