3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 73803273
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| Compound Synonyms | 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Description | Myricetin 3-robinobioside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Myricetin 3-robinobioside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Myricetin 3-robinobioside can be found in fruits and java plum, which makes myricetin 3-robinobioside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Is Pains | True |
| Molecular Formula | C27H30O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCIILLDRJZPUDI-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3,3',4',5,5',7-Hexahydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside], Myricetin 3-O-[a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside], Myricetin 3-O-rhamnosyl-glucoside, Myricetin 3-O-rutinoside, Myricetin 3-rutinoside, 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, Myricetin 3-robinobioside |
| Compound Name | 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.148 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 626.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 626.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1989149090909126 |
| Inchi | InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Source_db:fooddb_chem_all