Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-23 03:37:51 UTC |
---|
Update Date | 2021-09-23 03:37:51 UTC |
---|
HMDB ID | HMDB0301916 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Sucrose 6-phosphate |
---|
Description | Sucrose-6-phosphate, also known as 6-O-phosphonosucrose or sucrose 6-phosphoric acid, is a member of the class of compounds known as disaccharide phosphates. Disaccharide phosphates are disaccharides carrying one or more phosphate group on a sugar unit. Sucrose-6-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Sucrose-6-phosphate can be found in a number of food items such as opium poppy, oyster mushroom, globe artichoke, and shea tree, which makes sucrose-6-phosphate a potential biomarker for the consumption of these food products. Sucrose-6-phosphate exists in E.coli (prokaryote) and yeast (eukaryote). |
---|
Structure | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 |
---|
Synonyms | Value | Source |
---|
6-O-Phosphonosucrose | ChEBI | 6-Phosphosucrose | ChEBI | alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphate | ChEBI | beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphate | ChEBI | beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranoside | ChEBI | Sucrose 6-phosphate | ChEBI | a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphate | Generator | a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphoric acid | Generator | alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphoric acid | Generator | Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphate | Generator | Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphoric acid | Generator | b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphate | Generator | b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphoric acid | Generator | beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphoric acid | Generator | Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphate | Generator | Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphoric acid | Generator | b-D-Fructofuranosyl-6-O-phosphono-a-D-glucopyranoside | Generator | Β-D-fructofuranosyl-6-O-phosphono-α-D-glucopyranoside | Generator | Sucrose 6-phosphoric acid | Generator | Sucrose-6-phosphoric acid | Generator |
|
---|
Chemical Formula | C12H23O14P |
---|
Average Molecular Weight | 422.2764 |
---|
Monoisotopic Molecular Weight | 422.082541956 |
---|
IUPAC Name | {[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid |
---|
Traditional Name | sucrose-6-phosphate |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
---|
InChI Identifier | InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 |
---|
InChI Key | WQQSIXKPRAUZJL-UGDNZRGBSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Disaccharide phosphates |
---|
Alternative Parents | |
---|
Substituents | - Disaccharide phosphate
- C-glycosyl compound
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Oxane
- Organic phosphoric acid derivative
- Tetrahydrofuran
- Secondary alcohol
- Polyol
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Sucrose 6-phosphate GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2022-08-08 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 10V, Positive-QTOF | splash10-01q9-0900000000-ce51799a3178a5e28034 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 20V, Positive-QTOF | splash10-03dl-2960000000-b667587f0dbba369b3a2 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 40V, Positive-QTOF | splash10-03dl-9700000000-d623b479a3853564fd74 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 10V, Negative-QTOF | splash10-03fr-3910100000-9accf7dcee67c65fd6cf | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 20V, Negative-QTOF | splash10-01ta-5900000000-77702e31f82d1dcc3254 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 40V, Negative-QTOF | splash10-004i-9200000000-d232fe0f2095cd4537c9 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 10V, Positive-QTOF | splash10-022a-0903500000-e937b6cc41dd7df6c606 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 20V, Positive-QTOF | splash10-01pk-3900000000-fd714559fa52e8c17d71 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 40V, Positive-QTOF | splash10-0002-9311000000-cd1c884e237090a4044d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 10V, Negative-QTOF | splash10-004j-9100100000-e37e29d6ffb40395eae0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 20V, Negative-QTOF | splash10-004i-9111000000-aa976de33ad26c1a381b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 40V, Negative-QTOF | splash10-004i-9000000000-d058ea1da9c400aa3f07 | 2021-10-21 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum |
|
---|