5-Pentacosylbenzene-1,3-diol
PubChem CID: 155463
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| Compound Synonyms | 5-Pentacosylresorcinol, 70110-61-1, 5-pentacosylbenzene-1,3-diol, 1,3-Benzenediol, 5-pentacosyl-, 5-Pentacosyl-1,3-benzenediol, 5-n-pentacosylresorcinol, 1,3-DIHYDROXY-5-PENTACOSYLBENZEN, 5-Pentacosyl-1,3-benzenediol, 1,3-Dihydroxy-5-pentacosylbenzene, CHEMBL1795559, SCHEMBL16431835, DTXSID70220399, CHEBI:189983, VCA11061, LMPK15030007, AKOS022184744, FS-8975, CS-0023127, NS00077093 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Description | Constituent of cereal grains. 5-Pentacosyl-1,3-benzenediol is found in many foods, some of which are barley, common wheat, pasta, and breakfast cereal. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-pentacosylbenzene-1,3-diol |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Xlogp | 14.5 |
| Superclass | Benzenoids |
| Subclass | Benzenediols |
| Molecular Formula | C31H56O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDJMJAKVVSGNLA-UHFFFAOYSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -4.983 |
| Rotatable Bond Count | 24.0 |
| Logd | 5.133 |
| Synonyms | 1,3-benzenediol, 5-pentacosyl-, 5-Pentacosylresorcinol, 5-N-Pentadecylresorcinol |
| Compound Name | 5-Pentacosylbenzene-1,3-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 460.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -10.363524854545458 |
| Inchi | InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Resorcinols |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients