3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
PubChem CID: 3648225
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Vanilloside, 4-formyl-2-methoxyphenyl beta-D-galactopyranoside, 4-formyl-2-methoxyphenyl hexopyranoside, 83662-01-5, 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde, 3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde, 3-Methoxy-4-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde, Glucovanillin - Natural, starbld0040985, SCHEMBL1646304, SCHEMBL20991565, DTXSID40871695, CHEBI:168797, BCP30057, Vanillin 4-O-(c)micro-D-Glucoside, BBL012293, MFCD00210591, MFCD09025610, STK737742, ZINC00104975, AKOS001204135, AKOS016295649, 1093407-53-4, SY113198, VS-03262, 4-Formyl-2-methoxyphenyl beta-D-glucopyranoside, EN300-26583999, Z57728541 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | Isolated from oats. Vanilloside is found in oat and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde |
| Nih Violation | True |
| Class | Carbohydrates and carbohydrate conjugates |
| Xlogp | -1.6 |
| Superclass | Organooxygen compounds |
| Is Pains | False |
| Subclass | Glycosyl compounds |
| Molecular Formula | C14H18O8 |
| Inchi Key | LPRNQMUKVDHCFX-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 4-(beta-D-Glucopyranosyloxy)-3-methoxy-benzaldehyde, Avenein, Benzaldehyde, 4-(beta-D-glucopyranosyloxy)-3-methoxy-, Glucovanillin, Vanilloside |
| Substituent Name | O-glycosyl compound, Methoxybenzene, Phenol ether, Benzoyl, Benzaldehyde, Anisole, Aryl-aldehyde, Alkyl aryl ether, Benzenoid, Oxane, Monosaccharide, Monocyclic benzene moiety, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Carbonyl group, Aldehyde, Alcohol, Aromatic heteromonocyclic compound |
| Compound Name | 3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 314.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 314.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenolic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all