Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:20:40 UTC |
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Update Date | 2016-11-09 01:18:21 UTC |
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Accession Number | CHEM026927 |
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Identification |
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Common Name | (+/-)-Ethyl 3-hydroxy-2-methylbutyrate |
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Class | Small Molecule |
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Description | (+-)-Ethyl 3-hydroxy-2-methylbutyrate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(+-)-Ethyl 3-hydroxy-2-methylbutyric acid | Generator | (+/-)-ethyl 3-hydroxy-2-methylbutyric acid | HMDB |
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Chemical Formula | C30H48O3 |
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Average Molecular Mass | 456.700 g/mol |
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Monoisotopic Mass | 456.360 g/mol |
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CAS Registry Number | 27372-03-8 |
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IUPAC Name | (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5E)-7-ethyl-7-hydroxynon-5-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol |
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Traditional Name | (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5E)-7-ethyl-7-hydroxynon-5-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol |
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SMILES | CCC(O)(CC)\C=C\CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |
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InChI Identifier | InChI=1S/C30H48O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h9,13-14,18,21,25-28,31-33H,4,6-8,10-12,15-17,19-20H2,1-3,5H3/b18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1 |
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InChI Key | DRYSPLCGYOPFPU-CQTNNHDRSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. |
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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 | Vitamin D and derivatives |
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Direct Parent | Vitamin D and derivatives |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Tertiary alcohol
- 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01s9-1114900000-a3b643cdfcdad9a59e84 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0a4l-1000129000-9bc6e7d7da769907f3fe | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-0001900000-3324eb4d2f00f3aba85d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-1637900000-68c385cb15d88aa05fa7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-4549100000-e39fc9feee4a14b5f6c0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-9178262f3b60de9e5003 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0001900000-8824dd90bb72b00bb883 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-7205900000-54db048db945205ca125 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-059i-0147900000-4f73918883665010ea4e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-4094100000-c52a508a8f4d34d1fe0a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-029i-3891100000-5f5484cf6b30d4defd4e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-0d11296813b631a2140f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0202900000-f10b0207ec90e4934261 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0304900000-9236f4c6c63a5979bfa1 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0032256 |
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FooDB ID | FDB009368 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 10160255 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 11987778 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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