Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:15:39 UTC |
---|
Update date | 2019-11-26 03:20:17 UTC |
---|
Primary ID | FDB021360 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Aeglin |
---|
Description | Aeglin belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Aeglin. |
---|
CAS Number | 169626-23-7 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C25H34O11 |
---|
IUPAC name | 7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one |
---|
InChI Identifier | InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+ |
---|
InChI Key | HLXHWKRKFDBAEQ-MDWZMJQESA-N |
---|
Isomeric SMILES | C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O |
---|
Average Molecular Weight | 510.5309 |
---|
Monoisotopic Molecular Weight | 510.21011193 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acyl glycosides |
---|
Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
---|
Alternative Parents | |
---|
Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Coumarin
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Monosaccharide
- Oxane
- Pyran
- Tertiary alcohol
- Heteroaromatic compound
- Lactone
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Polyol
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Aeglin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-9330700000-e2ad38a3a524cbf29b87 | Spectrum | Predicted GC-MS | Aeglin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4r-9321025000-4d58919057bde2dc1682 | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01pp-0139620000-33eace8ce653ececc431 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-0639100000-4ebcfe7b38d1a92d1d12 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001s-3945000000-9bf8d3fda6fc2217a886 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bt9-0936560000-8ed8f51479fb7e292c3c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1935100000-7605fab9f8ce5916f68a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-2903000000-97d899bc0d9fa7c48b97 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0223290000-652f93a292d5c37f74a4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-6942610000-a42a29f7576d9012493f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01q9-1911000000-854a4c6094dcb7af84ef | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0229740000-d45770adb54914732333 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0719110000-08ceb2922cc1af5ffbe4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-2910100000-e6a21a58fa70f08a0f2a | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB41415 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | HGJ58-C:NRN74-L |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|