Galactopinitol A
PubChem CID: 25201084
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| Compound Synonyms | galactopinitol A, 64290-91-1, 2-O-alpha-D-Galactopyranoside 3-O-Methyl-D-chiro-inositol, 2-O-alpha-D-Galactopyranoside 4-O-Methyl-D-chiro-inositol, (1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol, (1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol, Galactopinitol, (1S,2R,3S,4R,5S,6S)-4-methoxy-6-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)cyclohexane-1,2,3,5-tetrol, (1S,2R,3S,4R,5S,6S)-4-methoxy-6-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohexane-1,2,3,5-tetrol, CHEBI:139380, WFSVEMFCPALUBB-GDYURJOXSA-N, DTXSID401316624, O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol, O-alpha-D-galactopyranosyl-(1-2)-4-O-methyl-D-chiro-inositol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | OC[C@H]O[C@H]O[C@H][C@@H]O)[C@H]O)[C@@H][C@H][C@@H]6O))OC)))O))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Galactopinitol a is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Galactopinitol a is soluble (in water) and a very weakly acidic compound (based on its pKa). Galactopinitol a can be found in pulses and soy bean, which makes galactopinitol a a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -4.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24O11 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCCO2)CC1 |
| Inchi Key | WFSVEMFCPALUBB-GDYURJOXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | O-&alpha, -D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol, 2-O-alpha-D-Galactopyranoside 3-O-methyl-D-chiro-inositol, 2-O-alpha-D-Galactopyranoside 4-O-methyl-D-chiro-inositol, O-alpha-D-Galactopyranosyl-(1-2)-4-O-methyl-D-chiro-inositol, Galactopinitol a, galactopinitol a |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC, CO[C@H](C)OC |
| Compound Name | Galactopinitol A |
| Kingdom | Organic compounds |
| Exact Mass | 356.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 356.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1 |
| Smiles | CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
| Np Classifier Superclass | Polyols |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10334866