Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-11-23 18:25:58 UTC |
---|
Updated at | 2021-08-12 19:51:44 UTC |
---|
NP-MRD ID | NP0002645 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | L-Ascorbate |
---|
Provided By | BMRB |
---|
Description | L-Ascorbate is found in Arabidopsis thaliana, Carica papaya , Citrus spp., Colocasia escultenta, Daucus carota , Glycine max , Hippophae rhamnoides , Mangifera indica , Medicago sativa , Peperomia sui, Rubus idaeus L. and Zingiber officinale . It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2,3-dihydrofuran-3-one. |
---|
Structure | [H][C@](O)(CO)[C@@]1([H])OC(O)=C(O)C1=O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C6H8O6 |
---|
Average Mass | 176.1241 Da |
---|
Monoisotopic Mass | 176.03209 Da |
---|
IUPAC Name | (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2,3-dihydrofuran-3-one |
---|
Traditional Name | ascorbate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@](O)(CO)[C@@]1([H])OC(O)=C(O)C1=O |
---|
InChI Identifier | InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 |
---|
InChI Key | TYQCGQRIZGCHNB-JLAZNSOCSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as furanones. These are compounds containing a furan ring bearing a ketone group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Dihydrofurans |
---|
Sub Class | Furanones |
---|
Direct Parent | Furanones |
---|
Alternative Parents | |
---|
Substituents | - 3-furanone
- Vinylogous acid
- Vinylogous ester
- 1,2-diol
- Ketone
- Secondary alcohol
- Cyclic ketone
- Oxacycle
- Primary alcohol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|
General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
|
---|