Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:53:37 UTC |
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Update Date | 2016-11-09 01:09:24 UTC |
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Accession Number | CHEM004683 |
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Identification |
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Common Name | ALPHA-TOCOPHEROL ACID SUCCINATE |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- ToxCast & Tox21 Chemicals
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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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White-e | Kegg | Vitamin e succinic acid | Generator | R,R,R-alpha-Tocopherol | MeSH | alpha-Tocopherol hemisuccinate | MeSH | alpha-Tocopherol acetate | MeSH | alpha Tocopherol | MeSH | Acetate, tocopherol | MeSH | Tocopherol, D-alpha | MeSH | alpha-Tocopherol succinate | MeSH | alpha-Tocopheryl calcium succinate | MeSH | D-alpha Tocopherol | MeSH | alpha-Tocopherol | MeSH | Tocopherol acetate | MeSH | Tocopherol succinate | MeSH | alpha Tocopherol acetate | MeSH | alpha Tocopherol hemisuccinate | MeSH | D-alpha-Tocopheryl acetate | MeSH | 3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol | MeSH | Tocopheryl acetate | MeSH | alpha Tocopheryl calcium succinate | MeSH | D alpha Tocopherol | MeSH | alpha Tocopherol succinate | MeSH | D alpha Tocopheryl acetate | MeSH | 4-oxo-4-[[(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoate | Generator | Calcium succinate, alpha-tocopheryl | MeSH | Succinate, tocopherol | MeSH | 4-oxo-4-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}butanoate | Generator |
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Chemical Formula | C33H54O5 |
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Average Molecular Mass | 530.790 g/mol |
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Monoisotopic Mass | 530.397 g/mol |
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CAS Registry Number | 4345-03-3 |
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IUPAC Name | 4-oxo-4-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}butanoic acid |
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Traditional Name | 4-oxo-4-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-yl]oxy}butanoic acid |
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SMILES | [H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]1(C)CCC2=C(C)C(OC(=O)CCC(O)=O)=C(C)C(C)=C2O1 |
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InChI Identifier | InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 |
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InChI Key | IELOKBJPULMYRW-NJQVLOCASA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Quinone and hydroquinone lipids |
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Direct Parent | Vitamin E compounds |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Carboxylic acid
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-3360980000-1aaff05abcba9c37f380 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0i0s-5980600000-bfd96a08a9db401e8fcb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-6890100000-ceaf9957d72bf33194c5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1020690000-9d45292292684fa2465b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-4220920000-1b0717f8d8d5ba946122 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ik9-7331900000-5649bf8a97e6b85c7a1e | 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 | DBSALT001494 |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 20353 |
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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 | Not Available |
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