Peonidine-3-O-rutinoside chloride
PubChem CID: 14552365
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| Compound Synonyms | PEONIDINE-3-O-RUTINOSIDE CHLORIDE, 27539-32-8, (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, chloride, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1??-chromen-1-ylium chloride |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, chloride |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C28H33ClO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDFHRPXMWKFYPK-UHFFFAOYSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Peonidine-3-O-rutinoside chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.151 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 644.151 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 645.0 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1782529090909133 |
| Inchi | InChI=1S/C28H32O15.ClH/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2, /h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31), 1H |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O)O.[Cl-] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients