24-Methyllophenol
PubChem CID: 157009886
Connections displayed (default: 10).
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| Compound Synonyms | 24-Methyllophenol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | AOQRDALGACAKHI-FNWVONLGSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | 24-Methyllophenol |
| Description | 24-methyllophenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methyllophenol can be found in a number of food items such as green bell pepper, pepper (c. annuum), red bell pepper, and orange bell pepper, which makes 24-methyllophenol a potential biomarker for the consumption of these food products. |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4S,5S,10S,13R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3/t19?,20-,21+,23-,24+,25?,26?,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3C2CC[C@]4(C3CC[C@@H]4[C@H](C)CCC(C)C(C)C)C)C)O |
| Xlogp | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H50O |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all