(1R,2S,3S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
PubChem CID: 21576628
Connections displayed (default: 10).
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| Topological Polar Surface Area | 84.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,3S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C8H15NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIQMLBKBQCVDEY-FMGWEMOISA-N |
| Fcsp3 | 1.0 |
| Logs | -3.075 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.265 |
| Compound Name | (1R,2S,3S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 189.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 189.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 189.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.11759179999999997 |
| Inchi | InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8+/m0/s1 |
| Smiles | C1CN2[C@H]([C@@H]([C@@H]([C@H]2[C@@H]1O)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients