Apiitol
PubChem CID: 15927667
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| Compound Synonyms | Apiitol, 2-(hydroxymethyl)butane-1,2,3,4-tetrol, 89615-91-8, CHEBI:48310, DTXSID30579714, (3R)-Hydroxymethylbutane-1,2,3,4-tetrol, L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol, (+)-(3R)-Hydroxymethylbutane-1,2,3,4-tetrol, Q27121135 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 10.0 |
| Description | Constituent of the fruit of Foeniculum vulgare (fennel). L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol is found in caraway and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)butane-1,2,3,4-tetrol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -3.2 |
| Is Pains | False |
| Molecular Formula | C5H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDXWEZQDLHNYFR-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-(3R)-Hydroxymethylbutane-1,2,3,4-tetrol, (3R)-Hydroxymethylbutane-1,2,3,4-tetrol, 2-(Hydroxymethyl)-1,2,3,4-butanetetrol, 9CI, L-form |
| Compound Name | Apiitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.068 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 152.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 152.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.5218948000000008 |
| Inchi | InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2 |
| Smiles | C(C(C(CO)(CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients