Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:16 UTC |
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Update date | 2019-11-26 03:07:12 UTC |
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Primary ID | FDB012612 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ergosterol |
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Description | Ergosterol 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. Ergosterol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 57-87-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C28H44O |
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IUPAC name | 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol |
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InChI Identifier | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+ |
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InChI Key | DNVPQKQSNYMLRS-BQYQJAHWSA-N |
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Isomeric SMILES | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C |
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Average Molecular Weight | 396.6484 |
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Monoisotopic Molecular Weight | 396.33921603 |
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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
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- 3-hydroxy-delta-5-steroid
- Delta-7-steroid
- Delta-5-steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 84.79%; H 11.18%; O 4.03% | DFC |
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Melting Point | Mp 168° (165°) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]D -133 (CHCl3) | DFC |
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Spectroscopic UV Data | 293 () (EtOH) (Berdy) | DFC |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | splash10-004j-1019000000-9682b479cb367468e4f7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ss-6149000000-8fcdb7198ebd094e3658 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00li-9085000000-b5f06c3d8a32fea4fc08 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-36b82459f90e5096bbff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-17e94d8c42f8b29d1d7a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3019000000-d968e794cb4f844efc59 | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10477914 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C01694 |
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Pubchem Compound ID | 21775588 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16933 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB04038 |
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HMDB ID | HMDB00878 |
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CRC / DFC (Dictionary of Food Compounds) ID | NXR27-J:HJJ37-Q |
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EAFUS ID | Not Available |
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Dr. Duke ID | ERGOSTEROL|7-ERGOSTEROL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003652 |
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HET ID | 1BXM |
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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 | Ergosterol |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti angiogenic | 48422 | An agent and endogenous substances that antagonize or inhibit the development of new blood vessels. | DUKE | anti flu | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | antitumor | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | anti viral | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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