Glc(b1-2)Glc(b)-O-hexanoyl
PubChem CID: 16680919
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| Compound Synonyms | CHEMBL388745 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C18H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLGIBAXSKSVPSU-CKNAGHCZSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -1.258 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.876 |
| Compound Name | Glc(b1-2)Glc(b)-O-hexanoyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8397404000000007 |
| Inchi | InChI=1S/C18H32O12/c1-2-3-4-5-10(21)29-18-16(14(25)12(23)9(7-20)28-18)30-17-15(26)13(24)11(22)8(6-19)27-17/h8-9,11-20,22-26H,2-7H2,1H3/t8-,9-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1 |
| Smiles | CCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all