Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:32:15 UTC |
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Update Date | 2016-11-09 01:21:15 UTC |
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Accession Number | CHEM035159 |
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Identification |
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Common Name | 5-Methylthioribulose 1-phosphate |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | |
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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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5-S-Methyl-1-O-phosphono-5-thio-D-ribulose | ChEBI | 5-(Methylsulfanyl)-D-ribulose 1-phosphate | Kegg | 5-(Methylsulfanyl)-D-ribulose 1-phosphoric acid | Generator | 5-(Methylsulphanyl)-D-ribulose 1-phosphate | Generator | 5-(Methylsulphanyl)-D-ribulose 1-phosphoric acid | Generator | 5-Methylthioribulose 1-phosphoric acid | Generator | 1-Phospho-5-S-methylthioribulose | HMDB | 1-Phosphomethylthioribulose | HMDB | 1PMT-Ribulose | HMDB | 5-Methylthio-2-ribulose-1-phosphate | HMDB | 5-Methylthio-5-deoxy-D-ribulose 1-phosphate | HMDB | 5-Methylthio-5-deoxy-D-ribulose-1-phosphate | HMDB | 5-Methylthioribulose-1-phosphate | HMDB | 5-S-Methyl-5-thio-D-erythro-pent-2-ulose 1-(dihydrogen phosphate) | HMDB | 5-S-Methyl-5-thio-D-ribulose 1-(dihydrogen phosphate) | HMDB | Methylthioribulose-1-phosphate | HMDB | MTRu-1-p | HMDB | S-Methyl-5-thio-D-ribulose 1-phosphate | HMDB | 1-PMT-Ribulose | HMDB | Methylthioribulose 1-phosphate | HMDB | 5-(Methylthio)ribulose 1-phosphate | HMDB |
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Chemical Formula | C6H13O7PS |
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Average Molecular Mass | 260.202 g/mol |
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Monoisotopic Mass | 260.012 g/mol |
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CAS Registry Number | 86316-83-8 |
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IUPAC Name | {[(3R,4S)-3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxy}phosphonic acid |
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Traditional Name | methylthioribulose-1-phosphate |
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SMILES | CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O |
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InChI Identifier | InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1 |
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InChI Key | CNSJRYUMVMWNMC-RITPCOANSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Glycerone phosphates |
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Alternative Parents | |
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Substituents | - Glycerone phosphate
- Monoalkyl phosphate
- Acyloin
- Beta-hydroxy ketone
- Monosaccharide
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Alpha-hydroxy ketone
- Secondary alcohol
- 1,2-diol
- Thioether
- Sulfenyl compound
- Dialkylthioether
- Organosulfur compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01w1-9710000000-da3fc8534da2cd8957f4 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-03di-7973000000-51639c96fd3e70d14bf8 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dl-3590000000-48a371cabc865281cedb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01pc-3920000000-0f483ba04442297b4622 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000g-9300000000-6e02d97a8ab3c704f801 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9310000000-4f7b1426b6d9f8a88ffa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9100000000-1e987229b4853fb45072 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-fe6a484561738ead9cd1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1590000000-1113571c4892aa6f836e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ka-9400000000-da5dcbcf9b27c541867d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-fec7f320592a6e9bc867 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4r-3490000000-1b9248527c15132ff9ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9000000000-f420c16db721baadbf7c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-06c27ade5d32e8e9acda | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0001299 |
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FooDB ID | FDB022541 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | 44103 |
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BioCyc ID | CPD-1063 |
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METLIN ID | 6143 |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 152225 |
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ChEBI ID | 28096 |
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PubChem Compound ID | 174549 |
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Kegg Compound ID | C04582 |
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YMDB ID | YMDB00129 |
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ECMDB ID | M2MDB004440 |
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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 | 1. Imker, Heidi J.; Fedorov, Alexander A.; Fedorov, Elena V.; Almo, Steven C.; Gerlt, John A. Mechanistic Diversity in the RuBisCO Superfamily: The "Enolase" in the Methionine Salvage Pathway in Geobacillus kaustophilus. Biochemistry (2007), 46(13), 4077-4089. | 2. Ghoda LY, Savarese TM, Dexter DL, Parks RE Jr, Trackman PC, Abeles RH: Characterization of a defect in the pathway for converting 5'-deoxy-5'-methylthioadenosine to methionine in a subline of a cultured heterogeneous human colon carcinoma. J Biol Chem. 1984 Jun 10;259(11):6715-9. | 3. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. |
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