Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 11:22:35 UTC |
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Update Date | 2021-09-26 23:06:12 UTC |
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HMDB ID | HMDB0253160 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hexobendine |
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Description | Hexobendine belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review very few articles have been published on Hexobendine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexobendine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexobendine 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(=CC(OC)=C1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3 |
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Synonyms | Value | Source |
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Andiamine | MeSH | Ditrimine | MeSH | Ustimon | MeSH | 3-[Methyl(2-{methyl[3-(3,4,5-trimethoxybenzoyloxy)propyl]amino}ethyl)amino]propyl 3,4,5-trimethoxybenzoic acid | Generator |
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Chemical Formula | C30H44N2O10 |
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Average Molecular Weight | 592.686 |
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Monoisotopic Molecular Weight | 592.299595625 |
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IUPAC Name | 3-[methyl(2-{methyl[3-(3,4,5-trimethoxybenzoyloxy)propyl]amino}ethyl)amino]propyl 3,4,5-trimethoxybenzoate |
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Traditional Name | hexobendine |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)C1=CC(OC)=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3 |
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InChI Key | KRQAMFQCSAJCRH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Gallic acid and derivatives |
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Alternative Parents | |
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Substituents | - Gallic acid or derivatives
- M-methoxybenzoic acid or derivatives
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Anisole
- Benzoyl
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid ester
- Amino acid or derivatives
- Ether
- Carboxylic acid derivative
- Organopnictogen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 10V, Positive-QTOF | splash10-0006-0013090000-437c238365e3f6cf0d2a | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 20V, Positive-QTOF | splash10-0w29-4259020000-96634a900ef37426661f | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 40V, Positive-QTOF | splash10-0v4i-5494040000-10a71efa445c2055e597 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 10V, Negative-QTOF | splash10-0006-0021090000-26a472f2d63d23065deb | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 20V, Negative-QTOF | splash10-03di-0593050000-9da16fe5004c072c70cf | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 40V, Negative-QTOF | splash10-03fr-1893110000-2fc8ffae396382a0fbbb | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 10V, Positive-QTOF | splash10-0005-0902060000-cc37ca8e31df856e1199 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 20V, Positive-QTOF | splash10-0292-0895040000-b9859e1a6a19956b88e0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 40V, Positive-QTOF | splash10-0abd-0951010000-bb898907cad13000a01a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 10V, Negative-QTOF | splash10-0006-0031090000-aef5cced7f58ec3e6cc9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 20V, Negative-QTOF | splash10-03yi-0960030000-1ef38df15db410f5f850 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexobendine 40V, Negative-QTOF | splash10-02u0-1940020000-897e86316bbf5722afa7 | 2021-10-12 | Wishart Lab | View Spectrum |
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