Pelargonidin 3,5-di-O-glucoside
PubChem CID: 4999763
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| Compound Synonyms | Pelargonidin-3,5-di-beta-D-glucoside, Pelargonidin 3,5-di-O-glucoside |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Description | Pelargonin is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonin can be found in a number of food items such as green bean, grass pea, pomegranate, and yellow wax bean, which makes pelargonin a potential biomarker for the consumption of these food products. Pelargonin is an anthocyanin. It is the 3,5-O-diglucoside of pelargonidin . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H31O15+ |
| Inchi Key | SLCKJKWFULXZBD-UHFFFAOYSA-O |
| Rotatable Bond Count | 7.0 |
| Synonyms | Monardin, Pelargonidin 3,5-di-beta-D-glucopyranoside, Pelargonidin 3,5-di-beta-D-glucoside, Pelargonidin 3,5-diglucoside, Pelargonidin 3,5-O-diglucoside, Pelargonin?, Punicin, Salvinin? |
| Compound Name | Pelargonidin 3,5-di-O-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 595.166 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 595.166 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 595.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1 |
| Smiles | C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-5-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all