Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 03:17:36 UTC |
---|
Update Date | 2016-11-09 01:19:26 UTC |
---|
Accession Number | CHEM032300 |
---|
Identification |
---|
Common Name | Zeanoside A |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
2-[(3R)-2,3-Dihydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl]acetate | Generator |
|
---|
Chemical Formula | C16H19NO10 |
---|
Average Molecular Mass | 385.325 g/mol |
---|
Monoisotopic Mass | 385.101 g/mol |
---|
CAS Registry Number | 113202-68-9 |
---|
IUPAC Name | 2-[(3R)-2,3-dihydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl]acetic acid |
---|
Traditional Name | [(3R)-2,3-dihydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}indol-3-yl]acetic acid |
---|
SMILES | [H][C@@]1(CO)O[C@]([H])(OC2=CC=CC3=C2N=C(O)[C@@]3(O)CC(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O |
---|
InChI Identifier | InChI=1S/C16H19NO10/c18-5-8-11(21)12(22)13(23)14(27-8)26-7-3-1-2-6-10(7)17-15(24)16(6,25)4-9(19)20/h1-3,8,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20)/t8-,11-,12+,13-,14-,16+/m0/s1 |
---|
InChI Key | VNIXZLMYLWKZLU-PSHMCIKASA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Phenolic glycosides |
---|
Alternative Parents | |
---|
Substituents | - Phenolic glycoside
- Indolyl carboxylic acid derivative
- Hexose monosaccharide
- O-glycosyl compound
- 3-alkylindole
- Indole or derivatives
- Indole
- Benzenoid
- Oxane
- Monosaccharide
- Cyclic carboximidic acid
- Tertiary alcohol
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
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, Negative | splash10-00ec-1349000000-59f167aca39e3c3d36a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0229-3954000000-994a7c5b7e885c51660b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01zc-3920000000-4a7feb2aac9fea913900 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0avr-0379000000-99f5f58e626431ebf0f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fr-0952000000-dc5113eae38db70d91ee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3980000000-f861abeccbc2b851dc9c | 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 | Not Available |
---|
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 | Not Available |
---|
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 |
---|