Kaempferol 3-(sinapoylglucoside) 7-sophoroside
PubChem CID: 131752462
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| Compound Synonyms | CHEBI:184405, Kaempferol 3-(sinapoylglucoside) 7-sophoroside, [2-[7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate, 2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 389.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | JLYSGWXWSOZJMT-FPYGCLRLSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | Kaempferol 3-(2''-sinapylglucoside)-7-sophoroside, Kaempferol 3-(sinapoylglucoside) 7-sophoroside |
| Heavy Atom Count | 69.0 |
| Compound Name | Kaempferol 3-(sinapoylglucoside) 7-sophoroside |
| Description | Isolated from rapeseed (Brassica napus). Kaempferol 3-(sinapoylglucoside) 7-sophoroside is found in swede and brassicas. |
| Exact Mass | 978.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 978.264 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 978.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)CO)O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C44H50O25 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all