Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 02:41:08 UTC |
---|
Update Date | 2016-11-09 01:19:16 UTC |
---|
Accession Number | CHEM031483 |
---|
Identification |
---|
Common Name | Peonidin 3-[4-hydroxycinnamoyl-b-D-glucopyranoside] |
---|
Class | Small Molecule |
---|
Description | An anthocyanidin chloride that has 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium as the cationic component. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
3,4',5,7-Tetrahydroxy-3'-methoxyflavylium chloride | ChEBI | 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride | ChEBI | Peonidin | ChEBI |
|
---|
Chemical Formula | C16H13O6 |
---|
Average Molecular Mass | 301.271 g/mol |
---|
Monoisotopic Mass | 301.071 g/mol |
---|
CAS Registry Number | 71802-54-5 |
---|
IUPAC Name | 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium chloride |
---|
Traditional Name | peonidin chloride |
---|
SMILES | COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2 |
---|
InChI Identifier | InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1 |
---|
InChI Key | XFDQJKDGGOEYPI-UHFFFAOYSA-O |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | O-methylated flavonoids |
---|
Direct Parent | 3'-O-methylated flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 3p-methoxyflavonoid-skeleton
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organic salt
- Organic chloride salt
- Organic oxygen compound
- Organooxygen compound
- Organic zwitterion
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-05gi-0974000000-00455f7cffd440fdee2a | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-00xr-1012090000-b83c67ee3325ce653d58 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-e93deeabbcfc80c1c4ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-e93deeabbcfc80c1c4ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0009000000-e93deeabbcfc80c1c4ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-2aed716a1d6f01124cbb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-2aed716a1d6f01124cbb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0009000000-2aed716a1d6f01124cbb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0029000000-6f7a0df69b6d344238de | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0089000000-5ec9215ab97dd96379a4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0un9-0190000000-19e0f032dd85566f8c1e | 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 | HMDB0125117 |
---|
FooDB ID | FDB002753 |
---|
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 | Peonidin |
---|
Chemspider ID | 144246 |
---|
ChEBI ID | 75033 |
---|
PubChem Compound ID | 164544 |
---|
Kegg Compound ID | C08726 |
---|
YMDB ID | YMDB01765 |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|