Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 19:12:24 UTC |
---|
Update Date | 2021-09-26 23:14:41 UTC |
---|
HMDB ID | HMDB0258030 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) |
---|
Description | 2-[(acetyloxy)methyl]-4-hydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl 2-methylpropanoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on 2-[(acetyloxy)methyl]-4-hydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl 2-methylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). A-d-glucopyranoside,6-o-acetyl-1,3,4-tris-o-(2-methyl-1-oxopropyl)-b-d-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CC(C)C(=O)OC1C(O)C(CO)OC1(COC(C)=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C18H30O13/c1-7(2)16(26)29-15-12(23)10(5-20)30-18(15,6-27-8(3)21)31-17-14(25)13(24)11(22)9(4-19)28-17/h7,9-15,17,19-20,22-25H,4-6H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
2-[(Acetyloxy)methyl]-4-hydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl 2-methylpropanoic acid | Generator | a-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-b-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoic acid) | Generator |
|
---|
Chemical Formula | C18H30O13 |
---|
Average Molecular Weight | 454.425 |
---|
Monoisotopic Molecular Weight | 454.168641026 |
---|
IUPAC Name | 2-[(acetyloxy)methyl]-4-hydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl 2-methylpropanoate |
---|
Traditional Name | 2-[(acetyloxy)methyl]-4-hydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl 2-methylpropanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)C(=O)OC1C(O)C(CO)OC1(COC(C)=O)OC1OC(CO)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C18H30O13/c1-7(2)16(26)29-15-12(23)10(5-20)30-18(15,6-27-8(3)21)31-17-14(25)13(24)11(22)9(4-19)28-17/h7,9-15,17,19-20,22-25H,4-6H2,1-3H3 |
---|
InChI Key | SOFLHPFCJKLSJL-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | O-glycosyl compounds |
---|
Alternative Parents | |
---|
Substituents | - O-glycosyl compound
- Disaccharide
- C-glycosyl compound
- Ketal
- Oxane
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
---|
A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) | CC(C)C(=O)OC1C(O)C(CO)OC1(COC(C)=O)OC1OC(CO)C(O)C(O)C1O | 3266.8 | Standard polar | 33892256 | A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) | CC(C)C(=O)OC1C(O)C(CO)OC1(COC(C)=O)OC1OC(CO)C(O)C(O)C1O | 3138.5 | Standard non polar | 33892256 | A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) | CC(C)C(=O)OC1C(O)C(CO)OC1(COC(C)=O)OC1OC(CO)C(O)C(O)C1O | 3207.2 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-9606400000-ea253d722ee88e213b87 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - A-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-B-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
|
---|