Pelargonidin 3,5-diglucoside
Basic information
- CAS
17334-58-6- Standard SMILES
OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]- InChIKey
DIRROHKULXIUCB-DHJOXOLYSA-N- Molecular formula
- C27H31ClO15
- Average molar mass
- 631 g/mol
- Monoisotopic mass
- 630.135148
Names & identifiers
- Preferred name
- Pelargonidin 3,5-diglucoside
- IUPAC
- (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
- English name
- PELARGONIN CHLORIDE
- Molecular formula
- C27H31ClO15
- Molecular weight
- 630.98
Names & synonyms
Pelargonin chloride17334-58-6Pelargonidin 3,5-diglucosidePelargonin (glycoside)Pelargonidin-3,5-O-diglucoside chloridepelargonidin 3,5-diglucoside chloridePelargonidin 3,5-diglucoside (chloride)Pelargonin (VAN)Pelargonidin-3,5-diglucosideUNII-4OJV6238UJEINECS 241-360-0NSC 87526
Show more names
PELARGONIDIN-3,5-DI-O-GLUCOSIDESALVININMONARDIN3,5-DiglucosidePelargonin(glycoside)PELARGONIN CHLORIDE(P)Potassium Iron Oxalatepelargonidin-3,5-glucoside
Pelargonidin, 3,5-di-beta-D-glucopyranosideGlucopyranoside, pelargonidin-3,5 di-, beta-D-SCHEMBL350109orb1684336orb3140342DTXSID601341528(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chlorideTN2044
Properties
Computed structural properties
- Topological polar surface area
- 240 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 7
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 859
Physicochemical properties
- alpha
- -291 ° · D -291°
- storage temp.
- 20 °C · −20°C
- solubility
- Soluble in methan
- form
- powder
- color
- Dark, reddish
- biological source
- synthetic
- InChIKey
- DIRROHKULXIUCB-DHJOXOLYSA-N
- SMILES
- [Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O
- CAS DataBase Reference
- 17334 · 17334-58-6
- FDA UNII
- 4 OJV6238UJ · 4OJV6238UJ
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 25 · NA.25
- WGK Germany
- 3 · 3
- F
- 10 · 10
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- F
- 10
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesPelargonin is one of anthocyanins that possess potent antioxidant properties.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…