Kaempferol 7-cellobioside 3-sophoroside
PubChem CID: 74978112
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| Compound Synonyms | Kaempferol 7-cellobioside 3-sophoroside, CHEBI:169537, 3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7-[(4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 424.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | ARCGCLWCGQKSSN-UHFFFAOYSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | 3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7-[(4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol 3-sophoroside-7-cellobioside, Kaempferol 7-cellobioside 3-sophoroside |
| Heavy Atom Count | 65.0 |
| Compound Name | Kaempferol 7-cellobioside 3-sophoroside |
| Description | Constituent of cabbage leaves (Brassica oleracea). Kaempferol 3-sophoroside 7-cellobioside is found in cauliflower and brassicas. |
| Exact Mass | 934.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.259 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 934.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O |
| Xlogp | -4.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H50O26 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all