| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2011-09-21 00:40:13 UTC |
|---|
| Update date | 2015-07-21 06:58:00 UTC |
|---|
| Primary ID | FDB024122 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 2-Methyl-1-hydroxypropyl-ThPP |
|---|
| Description | 2-Methyl-1-hydroxypropyl-ThPP is an intermediate in valine, leucine and isoleucine degradation(KEGG ID C15976). It is the second to last step in the synthesis of isobutyryl-CoA and is converted from 3-methyl-2-oxobutanoate via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]. It is then converted to S-(2-methylpropanoyl)-dihydrolipoamide-E via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]]. [HMDB] |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C16H27N4O8P2S |
|---|
| IUPAC name | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium |
|---|
| InChI Identifier | InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1 |
|---|
| InChI Key | SSYCSHKTIOHFEZ-UHFFFAOYSA-O |
|---|
| Isomeric SMILES | CC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1 |
|---|
| Average Molecular Weight | 497.42 |
|---|
| Monoisotopic Molecular Weight | 497.102482574 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Diazines |
|---|
| Sub Class | Pyrimidines and pyrimidine derivatives |
|---|
| Direct Parent | Thiamine phosphates |
|---|
| Alternative Parents | |
|---|
| Substituents | - Thiamine-phosphate
- Organic pyrophosphate
- 2,4,5-trisubstituted 1,3-thiazole
- Aminopyrimidine
- Monoalkyl phosphate
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Imidolactam
- Heteroaromatic compound
- Azole
- Thiazole
- Secondary alcohol
- Azacycle
- Hydrocarbon derivative
- Amine
- Organic oxide
- Primary amine
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic alcohol
- Organic oxygen compound
- Organic cation
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
|
| Disposition | Source: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 2-Methyl-1-hydroxypropyl-ThPP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-9813800000-be6335483cae172e16a9 | Spectrum | | Predicted GC-MS | 2-Methyl-1-hydroxypropyl-ThPP, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-7911440000-4b658ddfc94358dd1ffa | Spectrum | | Predicted GC-MS | 2-Methyl-1-hydroxypropyl-ThPP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00xs-1368900000-1e4eff19f9ce5ce0973d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xs-4419100000-89ecb98fc9c3156fe1c2 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-3941000000-528910db0245fc831976 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0101900000-a6bad091c8649111d49b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00r2-1207900000-4c68794467db876e9d52 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-2933000000-f325b11cce71f2cc69ce | 2021-09-23 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 26333171 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | C15976 |
|---|
| Pubchem Compound ID | 23724626 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB06866 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | |
|---|
| Pathways | |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
