Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside
PubChem CID: 131751307
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| Compound Synonyms | Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside, 3-[[2-O-[2-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-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 |
|---|---|
| Topological Polar Surface Area | 470.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Inchi Key | CZBTUCJIUINASC-KRXBUXKQSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | 3-[[2-O-[2-O-[(2e)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-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-(2'''-(E)-caffeoylglucosyl)-(1->2)-glucoside-7-cellobioside, Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside, Kaempferol 3-[2'''-caffeoylglucosyl-(1->2)-glucoside] 7-[4''-glucosylglucoside], Kaempferol 4''-O-b-D-glucopyranoside 3-O-[3,4-dihydroxy-E-cinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-glucoside, Populnin 4''-O-b-D-glucopyranoside 3-O-[3,4-dihydroxy-E-cinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] |
| Heavy Atom Count | 77.0 |
| Compound Name | Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside |
| Description | Constituent of cabbage leaves (Brassica oleracea). Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside is found in cauliflower and brassicas. |
| Exact Mass | 1096.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1096.29 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1096.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[2-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[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]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+ |
| 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)OC(=O)/C=C/C8=CC(=C(C=C8)O)O)O |
| Xlogp | -2.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C48H56O29 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all