Hotrienol
PubChem CID: 5366264
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| Compound Synonyms | HOTRIENOL, 3,7-Dimethyl-1,5,7-octatrien-3-ol, 20053-88-7, 29957-43-5, (5E)-3,7-dimethylocta-1,5,7-trien-3-ol, 1,5,7-Octatrien-3-ol, 3,7-dimethyl-, 3,7-Dimethylocta-1,5,7-trien-3-ol, 53834-70-1, (E)-3,7-Dimethylocta-1,5,7-trien-3-ol, 178N3EI4PV, 3,7-dimethyl-1,5,7-octatriene-3-ol, EINECS 258-818-0, UNII-178N3EI4PV, EINECS 249-975-6, 3,7-Dimethyl-1,5,7-octatrien-3-ol (Hotrienol), SCHEMBL272375, CHEBI:177384, DTXSID801019761, GLXC-14022, AKOS024264261, 2,6-dimethyl-1,3,7-octatrien-6-ol, 3,7-Dimethyl-octa-1,5,7-trien-3-ol, FS-10380, XH173392, (3S),7-Dimethylocta-1,5,7-trien-3-ol, DB-353537, NS00088365, Q27251885 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Description | Hotrienol, also known as 3,7-dimethyl-1,5(E),7-octatrien-3-ol, is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Hotrienol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hotrienol can be found in tea, which makes hotrienol a potential biomarker for the consumption of this food product. Hotrienol may be a unique S.cerevisiae (yeast) metabolite. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E)-3,7-dimethylocta-1,5,7-trien-3-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 2.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJIQIJIQBTVTDY-VOTSOKGWSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.679 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.792 |
| Synonyms | 3,7-Dimethyl-1,5(e),7-octatrien-3-ol |
| Compound Name | Hotrienol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.2712693999999995 |
| Inchi | InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+ |
| Smiles | CC(=C)/C=C/CC(C)(C=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Tertiary alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all