(2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanedioic acid
PubChem CID: 60201699
Connections displayed (default: 10).
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| Topological Polar Surface Area | 253.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.1 |
| Molecular Formula | C16H26O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWSYERBSSANCGY-FSACIGARSA-N |
| Fcsp3 | 0.875 |
| Logs | -0.15 |
| Rotatable Bond Count | 9.0 |
| Logd | -2.261 |
| Compound Name | (2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.127 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 458.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1062121999999996 |
| Inchi | InChI=1S/C16H26O15/c17-2-5-8(20)10(22)12(24)15(30-5)28-3-6-9(21)11(23)13(25)16(31-6)29-4(14(26)27)1-7(18)19/h4-6,8-13,15-17,20-25H,1-3H2,(H,18,19)(H,26,27)/t4-,5+,6+,8+,9+,10-,11-,12+,13+,15+,16+/m0/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[C@@H](CC(=O)O)C(=O)O)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients