| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:36:15 UTC |
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| Update Date | 2016-11-09 01:18:09 UTC |
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| Accession Number | CHEM025785 |
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| Identification |
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| Common Name | Heptulose |
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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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| Heptulose-2-phosphoric acid | Generator | | 1-Deoxy-D-gluco-heptulose 2-phosphate | MeSH | | 1-deoxygluco-Heptulose 2-phosphate | MeSH | | Heptulose 2-phosphate | MeSH | | Heptulose-2-P | MeSH |
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| Chemical Formula | C7H15O9P |
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| Average Molecular Mass | 274.162 g/mol |
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| Monoisotopic Mass | 274.045 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]oxy}phosphonic acid |
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| Traditional Name | heptulose-2-phosphate |
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| SMILES | C[C@]1(OP(O)(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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| InChI Identifier | InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1 |
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| InChI Key | QZBAZODTRUGOQS-XUUWZHRGSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. |
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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 | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Monosaccharide phosphates |
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| Alternative Parents | |
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| Substituents | - Hexose monosaccharide
- Monosaccharide phosphate
- Monoalkyl phosphate
- Organic phosphoric acid derivative
- Oxane
- Alkyl phosphate
- Phosphoric acid ester
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-0002-9310000000-ca0c1dd7111a6508db43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9100000000-a38ac299274c723e0f6a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pc1-9400000000-ea9025f32867874b9f59 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9440000000-cb557c9a450a30fc8c0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9310000000-0058e7c5bb36c2df3655 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-9bb47f2b3dd0353cd3b8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0390000000-f9141aec196297337957 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-3920000000-2d3ba0e7874d5ad2f229 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-9000000000-42281f9a190d37dc7fe7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-7090000000-8f0ba2fd8f2f2aae0665 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9020000000-ad99e620cb59b78e5ca1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-e5ae44d04fcc61ba1d70 | 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 | DB04195 |
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| HMDB ID | HMDB0302552 |
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| FooDB ID | FDB005118 |
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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 | H2P |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 111136 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 124823 |
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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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