Isorhamnetin 3-neohesperidoside
PubChem CID: 13915237
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| Compound Synonyms | CALENDOFLAVOSIDE, 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one, Isorhamnetin 3-neohesperidoside, Isorhamnetin 3-O-neohesperidine, SCHEMBL20801878, 3-{[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]OXAN-2-YL]OXY}-5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)CHROMEN-4-ONE |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Description | Isolated from Zea mays (sweet corn). Isorhamnetin 3-neohesperidoside is found in cereals and cereal products, fats and oils, and corn. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | -0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H32O16 |
| Inchi Key | QHLKSZBFIJJREC-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Calendoflavoside, Isorhamnetin 3-neohesperidoside |
| Compound Name | Isorhamnetin 3-neohesperidoside |
| Kingdom | Organic compounds |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 |
| Inchi | InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO)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 Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all