| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:39:06 UTC |
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| Update date | 2015-07-21 06:57:59 UTC |
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| Primary ID | FDB024054 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Carboxy-1-hydroxypropylthiamine diphosphate |
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| Description | 3-Carboxy-1-hydroxypropyl-ThPP is an intermediate in Citrate cycle (TCA cycle). 3-Carboxy-1-hydroxypropyl-ThPP is the second to last step in the synthesis of Succinyl-CoA and is converted from 2-Oxoglutarate via the enzyme 2-oxoglutarate dehydrogenase E1 component (EC.1.2.4.2). It is then converted to S-Succinyldihydrolipoamide-E via the enzyme 2-oxoglutarate dehydrogenase E1 component (EC.1.2.4.2). [HMDB] |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C16H25N4O10P2S |
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| IUPAC name | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
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| InChI Identifier | InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1 |
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| InChI Key | ZWUKRGPVMMTMAF-UHFFFAOYSA-O |
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| Isomeric SMILES | CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC(C(O)CCC(O)=O)=[N+]1CC1=C(N)N=C(C)N=C1 |
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| Average Molecular Weight | 527.403 |
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| Monoisotopic Molecular Weight | 527.076661754 |
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| Classification |
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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
- Imidolactam
- Phosphoric acid ester
- Alkyl phosphate
- Azole
- Heteroaromatic compound
- Thiazole
- Amino acid or derivatives
- Amino acid
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organonitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Amine
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Primary amine
- Aromatic alcohol
- 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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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 3-Carboxy-1-hydroxypropylthiamine diphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ki2-8853930000-2d20db61c35c735c6726 | Spectrum | | Predicted GC-MS | 3-Carboxy-1-hydroxypropylthiamine diphosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-8080197000-6f52c57ca3a187968f4b | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-055e-0246950000-bac6074dcea868b654a7 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-4319200000-b9cec10cb173f2d20023 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-1962000000-76c3988b185ec2f13f69 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05di-0300960000-6d763b4c58b5627dbbe3 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-0205910000-63d4b7f4c17e449a6f57 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-2937100000-ab1d8c9956ba46638067 | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 389531 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C05381 |
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| Pubchem Compound ID | 440649 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB06744 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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