| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:21 UTC |
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| Update date | 2017-01-19 02:36:28 UTC |
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| FoodComEx ID | PC000579 |
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| FoodDB Record | FDB023076 |
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| Chemical Information |
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| Name | Deacetyldiltiazem |
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| Description | Deacetyldiltiazem is a metabolite product of the drug Diltiazem (a coronary vasodilator), and is present in the plasma of individuals taking that medication. (PMID 2328299)
The action mechanisms involved in the effect of Deacetyldiltiazem on blood rheological (erythrocyte deformation) properties appeared to be similar to Diltiazem, but different from other metabolites of this drug. (PMID 3411434) [HMDB] |
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| CAS Number | 42399-40-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Diltiazem | hmdb |
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| Chemical Formula | C20H24N2O3S |
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| IUPAC name | (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one |
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| InChI Identifier | InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 |
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| InChI Key | NZHUXMZTSSZXSB-MOPGFXCFSA-N |
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| Isomeric SMILES | COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O |
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| Average Molecular Weight | 372.481 |
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| Monoisotopic Molecular Weight | 372.150763334 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzothiazepines |
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| Sub Class | Not Available |
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| Direct Parent | Benzothiazepines |
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| Alternative Parents | |
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| Substituents | - Benzothiazepine
- Phenol ether
- Methoxybenzene
- Anisole
- Aryl thioether
- Phenoxy compound
- Alkyl aryl ether
- Alkylarylthioether
- Benzenoid
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Carboxamide group
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Lactam
- Azacycle
- Carboxylic acid derivative
- Ether
- Thioether
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 200 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Toronto Research Chemicals | D288685 |
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