Record Information |
---|
Version | 2.0 |
---|
Created at | 2020-11-23 18:25:09 UTC |
---|
Updated at | 2024-09-03 04:16:52 UTC |
---|
NP-MRD ID | NP0002608 |
---|
Natural Product DOI | https://doi.org/10.57994/0839 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Adonitol |
---|
Provided By | BMRB |
---|
Description | D-Xylitol, also known as xylit or xylo-pentitol, belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. D-Xylitol is a drug. D-Xylitol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. D-Xylitol, with regard to humans, has been found to be associated with several diseases such as colorectal cancer and hepatocellular carcinoma; D-xylitol has also been linked to the inborn metabolic disorder ribose-5-phosphate isomerase deficiency. Adonitol was first documented in 2000 (PMID: 10747122). Based on a literature review very few articles have been published on D-Xylitol (PMID: 11695131). |
---|
Structure | OC[C@H](O)[C@@H](O)[C@H](O)CO InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ |
---|
Synonyms | Value | Source |
---|
(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol | ChEBI | Xylit | ChEBI | Xylite | ChEBI | Xylo-pentitol | HMDB | Xylitol | HMDB | D-XYLITOL | ChEBI |
|
---|
Chemical Formula | C5H12O5 |
---|
Average Mass | 152.1458 Da |
---|
Monoisotopic Mass | 152.06847 Da |
---|
IUPAC Name | (2R,3r,4S)-pentane-1,2,3,4,5-pentol |
---|
Traditional Name | xylitol |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC[C@H](O)[C@@H](O)[C@H](O)CO |
---|
InChI Identifier | InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ |
---|
InChI Key | HEBKCHPVOIAQTA-SCDXWVJYSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Not Available | Not Available | 2023-08-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Not Available | Not Available | 2023-08-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-05-14 | View Spectrum |
| Species |
---|
Species of Origin | |
---|
Species Where Detected | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Sugar alcohols |
---|
Alternative Parents | |
---|
Substituents | - Sugar alcohol
- Monosaccharide
- Secondary alcohol
- Polyol
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | |
---|
Predicted Properties | |
---|