Butane-1,2,3,4-Tetrol
PubChem CID: 8998
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| Compound Synonyms | Butane-1,2,3,4-tetrol, 7541-59-5, dl-Threitol, Tetritol, Erythrol, butane-1,2,3,4-tetraol, 6968-16-7, CHEBI:48299, Erythritol, meso-, 1,2,3,4-Tetrahydroxybutane, DTXSID70859289, Erythrol (VAN), DL-1,2,3,4-Butanetetrol, 2(R),3(S)-1,2,3,4-Butanetetrol, 1,2,3,4-Butanetetrol, [S-(R*,R*)]-, (2s,3s)-butane-1,2,3,4-tetraol, Lichen sugar, 7493-90-5, EINECS 231-418-3, bmse000100, bmse000121, SCHEMBL36228, CHEMBL402812, DTXCID30209867, HMS3652N15, NSC20660, NSC-20660, STK368180, AKOS005445107, SB44744, SB44878, NCGC00248705-01, 1,2,3,4-Tetrahydroxybutane, (R*,S*)-, NS00013656, 1,2,3,4-Butanetetrol, (R*,R*)-(+/-)-, 1,2,3,4-Butanetetrol, (R*,R*)-(A+/-)-, D172AE70-F62C-413D-A64B-686F547D8D77, 231-418-3 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 8.0 |
| Description | Found in the edible fungus Armillaria mellea. Constituent of jute (Corchorus capsularis and Corchorus olitorius (Jew's mallow)), and the pigeon pea plant (Cajanus cajan). Threitol in the urine is a biomarker for the consumption of apples and other fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 48.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00918, Q16790, n.a. |
| Iupac Name | butane-1,2,3,4-tetrol |
| Prediction Hob | 1.0 |
| Class | Carbohydrates and carbohydrate conjugates |
| Xlogp | -2.3 |
| Superclass | Organooxygen compounds |
| Subclass | Sugar alcohols |
| Molecular Formula | C4H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNXHWFMMPAWVPI-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.181 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | -1.971 |
| Synonyms | (-)-Threitol, (2R,3R)-1,2,3,4-Butanetetrol, (2R,3R)-Butane-1,2,3,4-tetrol, (R*,r*)-1,2,3,4-butanetetrol, D-Threitol, D-threo-Tetritol, Threit, Threitol, Threitol, D-form, (2R,3S)-Butane-1,2,3,4-tetrol, (2S,3S)-butane-1,2,3,4-tetrol, (R*,S*)-1,2,3,4-Butanetetrol, 9CI, 8CI, 1,2,3, 4-Tetrahydroxybutane, 1,2,3,4-Butanetetrol, 1,2,3,4-Butanetetrol, (2R,3S)-rel-, 1,2,3,4-Butanetetrol, (R*,S*)-, 1,2,3,4-Butanetetrol, (theta,S)-, 1,2,3,4-Butanetetrol, [S-(R*,R*)]-, 1,2,3,4-Tetrahydroxybutane, 2(R),3(S)-1,2,3,4-Butanetetrol, Antierythrite, butane-1,2,3,4-tetrol, Butanetetrol, C*eridex, D-erythritol, D-treitol, DL-1,2,3,4-Butanetetrol, DL-threitol, Erythrit, Erythrite, Erythritol, meso-, erythro-Tetritol, Erythroglucin, Erythrol, Erythrol (van), I-erythritol, L-(-)-threitol, L-erythritol, L-threitol, Lichen sugar, Meso-erythritol, Meso-eythritol, Mesoerythritol, Paycite, Phycite, Phycitol, Tetrahydroxybutane |
| Substituent Name | Sugar alcohol, Secondary alcohol, Polyol, 1,2-diol, Hydrocarbon derivative, Primary alcohol, Alcohol, Aliphatic acyclic compound |
| Compound Name | Butane-1,2,3,4-Tetrol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 122.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0435560000000004 |
| Inchi | InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 |
| Smiles | C(C(C(CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Primula Malacoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all