Sophorose
PubChem CID: 92797
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| Compound Synonyms | 2-O-beta-D-Glucopyranosyl-D-glucose, 534-46-3, UNII-ZHQ3C30OP1, ZHQ3C30OP1, SOPHOROSE [MI], EINECS 208-600-6, CHEBI:1230, 2-O-.BETA.-D-GLUCOPYRANOSYL-D-GLUCOSE, D-GLUCOSE, 2-O-.BETA.-D-GLUCOPYRANOSYL-, (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal, (2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal, D-Glucose, 2-O-beta-D-glucopyranosyl-, Sophorose, >=98%, Epitope ID:140628, SCHEMBL1973631, PZDOWFGHCNHPQD-VNNZMYODSA-N, beta-D-Glc-(1-->2)-D-Glc, DTXSID301336223, 2-O-beta-D-glucopyranosy-D-glucose, MFCD00171328, HY-119445, CS-0068393, NS00043566, Q27895304, 31881AC1-4AE7-4539-BAD5-12E09CC012D2, (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexanal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Disaccharides |
| Deep Smiles | O=C[C@@H][C@H][C@@H][C@@H]CO))O))O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -5.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O11 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | PZDOWFGHCNHPQD-VNNZMYODSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | sophorose |
| Esol Class | Highly soluble |
| Functional Groups | CC=O, CO, CO[C@H](C)OC |
| Compound Name | Sophorose |
| Exact Mass | 342.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:ISBN:9788185042138