Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-27 01:42:42 UTC |
---|
Update Date | 2016-11-09 01:22:33 UTC |
---|
Accession Number | CHEM041820 |
---|
Identification |
---|
Common Name | 1-18:2-2-18:3-digalactosyldiacylglycerol |
---|
Class | Small Molecule |
---|
Description | 1-18:2-2-18:3-digalactosyldiacylglycerol is a member of the class of compounds known as glycosyldiacylglycerols. Glycosyldiacylglycerols are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-18:2-2-18:3-digalactosyldiacylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-18:2-2-18:3-digalactosyldiacylglycerol can be found in a number of food items such as black raspberry, fireweed, sweet orange, and angelica, which makes 1-18:2-2-18:3-digalactosyldiacylglycerol a potential biomarker for the consumption of these food products. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Not Available |
---|
Chemical Formula | C51H86O15 |
---|
Average Molecular Mass | 939.234 g/mol |
---|
Monoisotopic Mass | 938.597 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | 1-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate |
---|
Traditional Name | 1-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate |
---|
SMILES | CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC |
---|
InChI Identifier | InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h6,8,11-14,17-20,39-41,44-52,55-60H,3-5,7,9-10,15-16,21-38H2,1-2H3 |
---|
InChI Key | GKSHYDZIFVNLSS-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerolipids |
---|
Sub Class | Glycosylglycerols |
---|
Direct Parent | Glycosyldiacylglycerols |
---|
Alternative Parents | |
---|
Substituents | - Glycosyldiacylglycerol
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Octadecanoid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Fatty acyl
- Oxane
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | - digalactosyldiacylglycerol-36:5 (CPD-8083 )
|
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03k9-0152009108-a707750ba35a11e523db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0288239313-8dbd8160de240fdf20e8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dr-1698318023-d7abbde768721e4190e5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-1291002003-713f8588426b95d67cfd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-2492002002-3a25ba4c28aca095ae11 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3391000100-96c3b5b2e5625eb2fa30 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | FDB030224 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 25201848 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|