Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-08-13 17:09:17 UTC |
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Update Date | 2020-02-26 21:26:51 UTC |
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HMDB ID | HMDB0006866 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-1-hydroxypropyl-ThPP |
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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]]. |
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Structure | |
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Synonyms | Value | Source |
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1-Hydroxy-2-methylpropyl-thiamine diphosphate | ChEBI | 1-Hydroxy-2-methylpropyl-thiamine pyrophosphate | ChEBI | 2-Methyl-1-hydroxypropyl-thiamine diphosphate | ChEBI | 2-Methyl-1-hydroxypropyl-thiamine pyrophosphate | ChEBI | 2-Methyl-1-hydroxypropyl-TPP | ChEBI | 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium | ChEBI | 1-Hydroxy-2-methylpropyl-thiamine diphosphoric acid | Generator | 1-Hydroxy-2-methylpropyl-thiamine pyrophosphoric acid | Generator | 2-Methyl-1-hydroxypropyl-thiamine diphosphoric acid | Generator | 2-Methyl-1-hydroxypropyl-thiamine pyrophosphoric acid | Generator | 2-Methyl-1-hydroxypropyl-THPP | ChEBI |
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Chemical Formula | C16H27N4O8P2S |
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Average Molecular Weight | 497.42 |
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Monoisotopic Molecular Weight | 497.102482574 |
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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 |
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Traditional 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 |
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CAS Registry Number | Not Available |
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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 |
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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 |
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InChI Key | SSYCSHKTIOHFEZ-UHFFFAOYSA-O |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Thiamine phosphates |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: |
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Process | Naturally occurring process: |
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Physical Properties |
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State | Solid |
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Experimental 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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Predicted Properties | |
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