Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-25 21:23:54 UTC |
---|
Update Date | 2016-11-09 01:17:48 UTC |
---|
Accession Number | CHEM023964 |
---|
Identification |
---|
Common Name | Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
Pelargonidin 3-O-[2-O-(6-(e)-caffeoyl-b-D-glucopyranosyl)-6-O-(e)-p-coumaroyl-b-D-glucopyranoside] 5-O-(b-D-glucopyranoside) | Generator | Pelargonidin 3-O-[2-O-(6-(e)-caffeoyl-β-D-glucopyranosyl)-6-O-(e)-p-coumaroyl-β-D-glucopyranoside] 5-O-(β-D-glucopyranoside) | Generator |
|
---|
Chemical Formula | C51H53O25 |
---|
Average Molecular Mass | 1065.952 g/mol |
---|
Monoisotopic Mass | 1065.288 g/mol |
---|
CAS Registry Number | 448963-06-2 |
---|
IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
---|
Traditional Name | 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
---|
SMILES | OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
---|
InChI Identifier | InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1 |
---|
InChI Key | NXQRKXWUDSNQGA-RPCOPJSUSA-O |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Anthocyanidin 3-O-6-p-coumaroyl glycosides |
---|
Alternative Parents | |
---|
Substituents | - Anthocyanidin 3-o-6-p-coumaroyl-glycoside
- Anthocyanin
- Anthocyanidin-5-o-glycoside
- Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 7-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Disaccharide
- Benzopyran
- 1-benzopyran
- Styrene
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Fatty acyl
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Oxane
- Benzenoid
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organic cation
- 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, Positive | splash10-0159-9100000000-a0190229e4d178b34c4a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-9200000000-cf60a17304f7ec01c752 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-6910000001-e25bac8a266a107df4c6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-9200000000-a400c350cbbcf6ec63e7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03e9-9400000000-ee86cfa67f203eb5ee94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9200000000-9e74c5a2d99a21e41cbb | 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 | HMDB0301998 |
---|
FooDB ID | FDB001729 |
---|
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 | 11968832 |
---|
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 |
---|