6-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
PubChem CID: 107148
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| Compound Synonyms | 2,3,4,5,6-pentahydroxycyclohexyl hexopyranoside, 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol, GALACTINOL HYDRATE, SCHEMBL19334969, SCHEMBL20243559, CHEBI:182028, VCWMRQDBPZKXKG-UHFFFAOYSA-N, 3-O-a-D-Galactopyranosyl-D-chiro-inositol, NS00047897, A4480852-AB7E-442D-B55F-0CD3DA682135, 6-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CYCLOHEXANE-1,2,3,4,5-PENTOL, 6691-44-7 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from soya beans (Glycine max) and jojoba beans (Simmondsia chinensis) and also from buckwheat (Fagopyrum esculentum). Fagopyritol B1 is found in many foods, some of which are evening primrose, papaya, oat, and sourdock. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -5.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C12H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCWMRQDBPZKXKG-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.11 |
| Rotatable Bond Count | 3.0 |
| Logd | -2.477 |
| Synonyms | 2-O-a-D-Galactopyranosyl-D-chiro-inositol, Fagopyritol B1, 3-O-a-D-Galactopyranosyl-D-chiro-inositol, O-alpha-D-Galactopyranosyl-(1-3)-D-chiro-inositol |
| Compound Name | 6-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | 1.8204586000000003 |
| Inchi | InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2 |
| Smiles | C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | O-glycosyl compounds |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients