Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:13:20 UTC |
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Update Date | 2021-09-26 22:55:04 UTC |
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HMDB ID | HMDB0246186 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dilacor XR |
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Description | Dilacor XR, also known as diltiazem or aldizem, 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). Based on a literature review very few articles have been published on Dilacor XR. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dilacor xr is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dilacor XR is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=CC=C(C=C1)C1SC2=CC=CC=C2N(CCN(C)C)C(=O)C1OC(C)=O InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 |
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Synonyms | Value | Source |
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3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one | ChEBI | Aldizem | HMDB | CRD 401 | HMDB | CRD-401 | HMDB | Cardil | HMDB | Cardizem | HMDB | Dilacor | HMDB | Dilren | HMDB | Diltiazem | HMDB | Diltiazem hydrochloride | HMDB | Diltiazem malate | HMDB | Dilzem | HMDB | Tiazac | HMDB |
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Chemical Formula | C22H26N2O4S |
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Average Molecular Weight | 414.52 |
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Monoisotopic Molecular Weight | 414.161328499 |
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IUPAC Name | 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate |
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Traditional Name | diltiazem |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C1SC2=CC=CC=C2N(CCN(C)C)C(=O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 |
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InChI Key | HSUGRBWQSSZJOP-UHFFFAOYSA-N |
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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
- Phenoxy compound
- Aryl thioether
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Alkylarylthioether
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Tertiary amine
- Tertiary aliphatic amine
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Azacycle
- Thioether
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Dilacor XR GC-MS (Non-derivatized) - 70eV, Positive | splash10-0abc-9646000000-04d2eb286617fa811190 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dilacor XR GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Dilacor XR 15V, Positive-QTOF | splash10-014i-0100900000-ca2072abe33996d4c6b4 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dilacor XR 30V, Positive-QTOF | splash10-004i-0900000000-c06e05b3894e42beb335 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dilacor XR 60V, Positive-QTOF | splash10-0fb9-0900000000-7c3d4b06e5202c7f2602 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dilacor XR 45V, Positive-QTOF | splash10-004i-0900000000-7058e5d4be4ccf9373d1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dilacor XR 10V, Positive-QTOF | splash10-014i-0001900000-8a381f5579f5f7ad42f4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dilacor XR 20V, Positive-QTOF | splash10-00di-6918100000-310ffaa05668b4014162 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dilacor XR 40V, Positive-QTOF | splash10-0229-6958000000-c55c00ddc94a8d826551 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dilacor XR 10V, Negative-QTOF | splash10-03di-1023900000-78474bb391c4e477c10b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dilacor XR 20V, Negative-QTOF | splash10-0a4i-9188100000-db8c547169ab233cd8d1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dilacor XR 40V, Negative-QTOF | splash10-0nov-3149000000-652c4505661022e2d0b6 | 2021-10-12 | Wishart Lab | View Spectrum |
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