Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:14:28 UTC |
---|
Update date | 2019-11-26 03:17:42 UTC |
---|
Primary ID | FDB019615 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose |
---|
Description | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 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 1-(3-Methyl-2-butenoyl)-6-apiosylglucose. |
---|
CAS Number | 467242-32-6 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C16H26O11 |
---|
IUPAC name | 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbut-2-enoate |
---|
InChI Identifier | InChI=1S/C16H26O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h3,8,10-15,17,19-23H,4-6H2,1-2H3 |
---|
InChI Key | MVLVZZLLWUAMRM-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O |
---|
Average Molecular Weight | 394.371 |
---|
Monoisotopic Molecular Weight | 394.147511674 |
---|
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
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Oxane
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Polyol
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Acetal
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03gi-8069000000-35d4b7a6631b21de1cc4 | Spectrum | Predicted GC-MS | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0159-6205049000-f528d1f60292871820a8 | Spectrum | Predicted GC-MS | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose, TBDMS_3_17, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose, TBDMS_4_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose, TBDMS_4_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-(3-Methyl-2-butenoyl)-6-apiosylglucose, "1-(3-Methyl-2-butenoyl)-6-apiosylglucose,3TBDMS,#17" TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f8a-8859000000-20819e8b6282668b6821 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f7o-9421000000-218425253a60df83fc10 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uec-9810000000-2eeb5980ba88693ab472 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001j-9113000000-1b871ad9e7d46bcf7167 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9532000000-e03fdb0f31ff6fca45a8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001j-9500000000-3f324714dff794232156 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0005-9024000000-be7f024c9d7d190ba62b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9100000000-2eb5a732581c2dd96f0f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-067i-9100000000-d86ac2bf11019edb82cd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0759000000-99d8f2ec54453fc55765 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0536-9812000000-e7211fe646d9f2bc33e6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9400000000-8665bd5cabdbdb3c4e4f | 2021-09-23 | 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 | HMDB39952 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | NWM27-D:MCM19-H |
---|
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 | |
---|