Petunidin 3-(4'''-p-coumaroyl-rutinoside)
PubChem CID: 157009780
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| Compound Synonyms | Petunidin 3-(4'''-p-coumaroyl-rutinoside) |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | GGHKWVKYMAQQGH-WVVIIYODSA-O |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 55.0 |
| Compound Name | Petunidin 3-(4'''-p-coumaroyl-rutinoside) |
| Description | Petunidin 3-(4'''-p-coumaroyl-rutinoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Petunidin 3-(4'''-p-coumaroyl-rutinoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-(4'''-p-coumaroyl-rutinoside) can be found in potato, which makes petunidin 3-(4'''-p-coumaroyl-rutinoside) a potential biomarker for the consumption of this food product. |
| Exact Mass | 771.214 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 771.214 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 771.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C37H38O18/c1-15-34(55-27(42)8-5-16-3-6-18(38)7-4-16)31(46)33(48)36(51-15)50-14-26-29(44)30(45)32(47)37(54-26)53-25-13-20-21(40)11-19(39)12-23(20)52-35(25)17-9-22(41)28(43)24(10-17)49-2/h3-13,15,26,29-34,36-37,44-48H,14H2,1-2H3,(H4-,38,39,40,41,42,43)/p+1/t15-,26+,29+,30-,31-,32+,33+,34-,36+,37+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)O)O)O)O)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C37H39O18+ |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all