5-Heneicosylresorcinol
PubChem CID: 155461
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| Compound Synonyms | 5-henicosylbenzene-1,3-diol, 70110-59-7, 5-HENEICOSYLRESORCINOL, 5-N-Heneicosylresorcinol, 5-Heneicosyl-1,3-benzenediol, 1,3-Benzenediol, 5-heneicosyl-, 5-Heneicosyl-1,3-dihydroxybenzene, 5-heneicosylbenzene-1,3-diol, SCHEMBL2181450, CHEMBL1795554, DTXSID50220397, CHEBI:166655, VCA11059, LMPK15030005, AKOS030556230, DA-49837, PD126405, 5-Heneicosylresorcinol, analytical standard, HY-113430, NS00077048, G78901, 663-997-7 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Description | Constituent of wheat bran. 5-Heneicosyl-1,3-benzenediol is found in many foods, some of which are breakfast cereal, oat, rye bread, and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-henicosylbenzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 12.3 |
| Molecular Formula | C27H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLHLKJLSYHEOGY-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.369 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.949 |
| Synonyms | 1,3-benzenediol, 5-heneicosyl-, 5-Heneicosylresorcinol |
| Compound Name | 5-Heneicosylresorcinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 404.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.931113248275862 |
| Inchi | InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Triticum Durum (Plant) Rel Props:Source_db:npass_chem_all