Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:13 UTC |
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Update date | 2019-11-26 03:03:55 UTC |
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Primary ID | FDB010622 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one |
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Description | (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a significant number of articles have been published on (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one. |
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CAS Number | 211486-12-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C29H46O4 |
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IUPAC name | 1,5,7-trihydroxy-2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one |
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InChI Identifier | InChI=1S/C29H46O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,30,32-33H,8-13,16H2,1-7H3/b18-14+ |
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InChI Key | MRERMGPPCLQIPD-NBVRZTHBSA-N |
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Isomeric SMILES | CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C |
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Average Molecular Weight | 458.6731 |
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Monoisotopic Molecular Weight | 458.33960996 |
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Classification |
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Description | Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 6-oxosteroid
- 5-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 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 | Route of exposure: Biological location: 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 | (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004u-1224900000-b9686b2b0d87ab13ef2e | Spectrum | Predicted GC-MS | (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0bt9-2100019000-5a65a6ae42274e50ea4b | Spectrum | Predicted GC-MS | (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one, 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 | splash10-052f-1001900000-3194c073be8f211ecae8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006y-7224900000-4dead09fd49eeb75e65c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9342200000-7896973f603352a54ce2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-4bd8b9788b45d596685c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0300900000-c9965c488acce9986f63 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-5208900000-0364577404f7fe9c8a12 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-442f12536d077727e77c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000900000-83915f13d4b33be52267 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4u-0005900000-a94595a991c49e9dcc02 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-4003900000-72afaeb734df37bc9030 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-9105400000-b350c41612050d8e85c4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-9211000000-b160e219bf88b6313d8c | 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 | 17083 |
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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 | HMDB32669 |
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CRC / DFC (Dictionary of Food Compounds) ID | DYR52-O:FHZ20-Y |
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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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