| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:37:08 UTC |
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| Update Date | 2016-11-09 01:18:09 UTC |
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| Accession Number | CHEM025812 |
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| Identification |
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| Common Name | Crocose |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| D-Altro-3-heptulose | Kegg |
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| Chemical Formula | C7H14O7 |
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| Average Molecular Mass | 210.182 g/mol |
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| Monoisotopic Mass | 210.074 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one |
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| Traditional Name | (2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one |
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| SMILES | [H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO |
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| InChI Identifier | InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1 |
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| InChI Key | INYHXAFWZQXELF-FNKGTGPASA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity. |
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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 | Heptoses |
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| Alternative Parents | |
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| Substituents | - Heptose monosaccharide
- Beta-hydroxy ketone
- Acyloin
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-03di-4890000000-2a3602d5732a6f2e2097 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9400000000-fffa4db3fb703f644d3b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9100000000-f39d62ce34388a7272a4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ap1-9720000000-659aa13a91098d0db6e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ap0-9400000000-0d8c57c2e99b3fb40327 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-f32df7dabd5e7bc51bc7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-022c-8940000000-ea1cbae5f75d3d5cc00d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0229-9100000000-2e3841beb9b6e6233747 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0229-9100000000-2a84185121fc7ac872f4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2900000000-d3264a7ba883ef5c52ba | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-5996d356b5567178481e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-0b4642679321a7ee3439 | 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 | HMDB0302576 |
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| FooDB ID | FDB005249 |
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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 | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 167386 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 192877 |
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| Kegg Compound ID | C19612 |
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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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