Boivinose
PubChem CID: 6857598
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| Compound Synonyms | boivinose, D-boivinose, 2,6-dideoxy-D-gulose, 2,6-dideoxy-D-xylo-hexose, (3S,4S,5R)-3,4,5-trihydroxyhexanal, SCHEMBL4001223, CHEBI:32576, Q27115000 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S,5R)-3,4,5-trihydroxyhexanal |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C6H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWFRNGYBHLBCMB-SRQIZXRXSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | 0.276 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.267 |
| Compound Name | Boivinose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 148.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6583203999999999 |
| Inchi | InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1 |
| Smiles | C[C@H]([C@@H]([C@H](CC=O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients