Isorhamnetin 3-robinobioside
PubChem CID: 6223069
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| Compound Synonyms | Keioside, Isorhamnetin 3-robinobioside, i-Rha-gal, CHEBI:139417, HMS3345C01, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(((3R,4S,5R,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one, DB-053625, Isorhamnetin-3-O-galactoside-6''-rhamnoside, B0005-464481, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Description | Isorhamnetin 3-rutinoside 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. Isorhamnetin 3-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-rutinoside can be found in common bean, ginkgo nuts, sea-buckthornberry, and swede, which makes isorhamnetin 3-rutinoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIDGLYUNOUKLBM-UHFFFAOYSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Isorhamnetin 3-O-rutinoside, Isorhamnetin 3-rhamnoglucoside, Isorhamnetin 3-rutinoside, Isorhamnetin-3-O-rutinoside, Narcissin?, Narcissoside, I-rha-gal, Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->6)-b-D-galactopyranoside], Isorhamnetin 3-robinobioside, Keioside, Narcissin, Narcissin flavonol |
| Compound Name | Isorhamnetin 3-robinobioside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.5490885090909092 |
| Inchi | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 |
| 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)OC)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:fooddb_chem_all