Laminitol
PubChem CID: 244581
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| Compound Synonyms | Laminitol, 4-C-Methyl-myo-inositol, 472-95-7, Myo-Inositol, 4-C-methyl-, 1-methylcyclohexane-1,2,3,4,5,6-hexol, Inositol, 4-C-methyl-, myo-, Isomytilit, MYO-INOSITOL, 2-C-METHYL-, ISOMYTILITOL, 472-96-8, 2-C-Methyl-myo-inositol, DTXSID60963768, NSC55550, NSC-55550, 1-Methyl-1,2,3,4,5,6-cyclohexanehexol # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | OCCO)CO)CCC6O))O))C)O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylcyclohexane-1,2,3,4,5,6-hexol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O6 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | AJGYLNFUYLRZFR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isomytilitol |
| Esol Class | Highly soluble |
| Functional Groups | CO |
| Compound Name | Laminitol |
| Exact Mass | 194.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 194.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O6/c1-7(13)5(11)3(9)2(8)4(10)6(7)12/h2-6,8-13H,1H3 |
| Smiles | CC1(C(C(C(C(C1O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polyols |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1329670