6-({[3,4,5-Trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
PubChem CID: 13938911
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| Compound Synonyms | Isomaltotetraose, Verbascotetrose, 35997-20-7, OI15392, 6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol |
|---|---|
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 45.0 |
| Description | Verbascotetrose is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Verbascotetrose is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbascotetrose can be found in cocoa bean, which makes verbascotetrose a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Nih Violation | True |
| Class | Organooxygen compounds |
| Xlogp | -9.0 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C24H42O21 |
| Inchi Key | DFKPJBWUFOESDV-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Compound Name | 6-({[3,4,5-Trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol |
| Kingdom | Organic compounds |
| Exact Mass | 666.222 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 666.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 666.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2 |
| Smiles | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OCC4C(C(C(C(O4)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Oligosaccharides |
- 1. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all