alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp
PubChem CID: 5288745
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| Compound Synonyms | Manalpha1-3(Manalpha1-6)Manalpha, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp, 3,6-di-O-(alpha-D-mannopyranosyl)-alpha-D-mannopyranoside, alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man, alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannose, alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose, Mana1-6(Mana1-3)Mana, CHEBI:61794, HY-W415910, 3,6-Di-O-(, A-D-mannopyranosyl)-D-mannopyrannose, Q27131406 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@H]OC[C@H]O[C@H]O)[C@H][C@H][C@@H]6O))O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))O)))))))[C@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CC(OC3CCCCO3)CCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6S)-3,5,6-trihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CC(OC3CCCCO3)CCO2)OC1 |
| Inchi Key | KJZMZIMBDAXZCX-XNRWUJQLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 36-di-o-alpha-d-mannopyranosyl-alpha-d-mannopyranoside |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC, C[C@@H](O)OC |
| Compound Name | alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)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 Pisum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3783677