| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:17:24 UTC |
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| Update Date | 2016-11-09 01:16:14 UTC |
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| Accession Number | CHEM020639 |
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| Identification |
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| Common Name | Octotiamine |
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| Class | Small Molecule |
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| Description | Octotiamine (INN, JAN; Gerostop, Neuvita, Neuvitan), also known as thioctothiamine, is an analogue of vitamin B1 which is used in Japan and Finland. |
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| Contaminant Sources | - 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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| Octotiamine | MeSH | | Methyl 6-(acetylsulfanyl)-8-{[(2E)-5-hydroxy-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}octanoic acid | Generator | | Methyl 6-(acetylsulphanyl)-8-{[(2E)-5-hydroxy-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulphanyl}octanoate | Generator | | Methyl 6-(acetylsulphanyl)-8-{[(2E)-5-hydroxy-2-{n-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulphanyl}octanoic acid | Generator |
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| Chemical Formula | C23H36N4O5S3 |
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| Average Molecular Mass | 544.740 g/mol |
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| Monoisotopic Mass | 544.185 g/mol |
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| CAS Registry Number | 137-86-0 |
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| IUPAC Name | methyl 6-(acetylsulfanyl)-8-{[(2E)-5-hydroxy-2-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl]disulfanyl}octanoate |
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| Traditional Name | octotiamine |
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| SMILES | COC(=O)CCCCC(CCSS\C(CCO)=C(/C)N(CC1=CN=C(C)NC1=N)C=O)SC(C)=O |
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| InChI Identifier | InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16+ |
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| InChI Key | VJTXQHYNRDGLON-LTGZKZEYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
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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 | Anilides |
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| Direct Parent | Benzanilides |
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| Alternative Parents | |
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| Substituents | - Benzanilide
- Benzazepine
- Benzamide
- Benzoic acid or derivatives
- O-toluamide
- Toluamide
- Benzoyl
- Azepine
- Toluene
- Aralkylamine
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Organic oxygen 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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| 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 | splash10-006t-2650490000-c8fa9fff818e7647cb27 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0952230000-80ed4e9d5a16990c7f28 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-3920000000-d60a6d4a9a624b8ca28d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ikc-0021490000-34e45cfbc58656cfbe29 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-0080900000-86cf1c9e46c66a6f3731 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9201200000-37c4ca8a94b4ba25f5e3 | 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 | 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 | Octotiamine |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 3034020 |
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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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