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Molecule
Manninotriose
CAS: 13382-86-0 · C18H32O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13382-86-0
- Molecular Formula
- C18H32O16
- Molecular Mass
- 504.44 g/mol
Identifiers
CAS Registry Number
13382-86-0
SMILES
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
FZWBNHMXJMCXLU-YRBKNLIBSA-N
InChI
InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1
Names and Synonyms
- Manninotriose Synonym
- D-Glucose, O-α-D-galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)- Synonym
- Manninotriose Synonym
- O-α-D-Galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)-D-glucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.44 g/mol | CAS Common Chemistry |
| 504.4380000000001 g/mol | RDKit | |
| 504.438 g/mol | RDKit | |
| Canonical SMILES | O=CC(O)C(O)C(O)C(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FZWBNHMXJMCXLU-YRBKNLIBSA-N | CAS Common Chemistry |
| Name | Manninotriose | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 276.52 Ų | RDKit |
| LogP | -7.730399999999989 | RDKit |
| -7.7304 | RDKit | |
| Molar Refractivity | 102.44380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 504.1690349439998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 504.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H32O16.
