Pelargonidin 3,5-diglucoside
PubChem CID: 167642
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| Compound Synonyms | Pelargonin chloride, 17334-58-6, Pelargonin (glycoside), UNII-4OJV6238UJ, Pelargonin, Pelargonidin 3,5-diglucoside, EINECS 241-360-0, NSC 87526, PELARGONIDINE-3-RHAMOGLUCOSIDE, Pelargonidin-3,5-O-diglucoside chloride, 4OJV6238UJ, Pelargonidin, 3,5-di-beta-D-glucopyranoside, Glucopyranoside, pelargonidin-3,5 di-, beta-D-, Pelargonidin 3,5-diglucoside (chloride), PELARGONIDIN 3,5-DIGLUCOSIDE [MI], PELARGONIDIN 3,5-DI-.BETA.-D-GLUCOSIDE, Pelargonin (VAN), PELARGONIDIN 3,5-DI-.BETA.-D-GLUCOPYRANOSIDE, Pelargonidin 3,5-O-diglucoside, Pelargonidin 3,5-di-beta-D-glucopyranoside, Pelargonidin 3,5-di-O-glucoside, 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, Pelargonidin-3,5-diglucoside, SCHEMBL350109, DTXSID601341528, Pelargonidin-3,5-di-O-diglucoside, (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, Pelargonidin 3,5-di-b-D-glucoside, Pelargonidin 3,5-di-O-b-glucoside, Pelargonidin 3,5-di-I2-D-glucoside, Pelargonidin 3,5-di-O-I2-glucoside, Pelargonidin-3,5-diglucoside chloride, AKOS040760619, Pelargonidin 3,5-di-O-b-D-glucoside, Pelargonidin 3,5-di-O-beta-glucoside, Pelargonin chloride, >=90% (HPLC), FP76214, FS-7561, 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, Pelargonidin 3,5-di-O-I2-D-glucoside, Pelargonin chloride, analytical standard, Pelargonidin 3,5-di-b-D-glucopyranoside, Pelargonidin 3,5-di-O-beta-D-glucoside, 1-Benzopyrylium, 3,5-bis(.beta.-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride, Pelargonidin 3,5-di-I2-D-glucopyranoside, HY-123894, CS-0086770, NS00052402, G91507, PELARGONIDIN 3-O-GLUCOSIDE-5-O-GLUCOSIDE, 3,4',5,7-TETRAHYDROXYFLAVYLIUM, CHLORIDE, 3,5-DIGLUCOSIDE, 3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-4',7-DIHYDROXYFLAVYLIUM CHLORIDE, 3,5-Bis(I2-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, 1-Benzopyrylium, 3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride, 1-Benzopyrylium, 3,5-bis(I(2)-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Description | Pelargonidin-3,5-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin-3,5-diglucoside can be found in a number of food items such as mustard spinach, tartary buckwheat, catjang pea, and garden cress, which makes pelargonidin-3,5-diglucoside a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (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 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H31ClO15 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 |
| Inchi Key | DIRROHKULXIUCB-DHJOXOLYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pelargonidin 3,5-diglucoside, pelargonidin-3,5-diglucoside, pelargonin chloride |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Pelargonidin 3,5-diglucoside |
| Kingdom | Organic compounds |
| Exact Mass | 630.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.135 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 631.0 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H30O15.ClH/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), 1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-, /m1./s1 |
| Smiles | C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Anthocyanidin-5-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Callistemon Citrinus (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Grewia Asiatica (Plant) Rel Props:Reference:ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Reference:ISBN:9788172361150 - 6. Outgoing r'ship
FOUND_INto/from Martynia Annua (Plant) Rel Props:Reference:ISBN:9788172361792 - 7. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:ISBN:9788172360818 - 9. Outgoing r'ship
FOUND_INto/from Saraca Asoca (Plant) Rel Props:Reference:ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Woodfordia Floribunda (Plant) Rel Props:Reference:ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788172360818