Rosmanol-9-ethylethe
PubChem CID: 500133
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| Compound Synonyms | rosmanol-9-ethylethe, NSC654101, 7-Ethylrosmanol, ethoxy-dihydroxy-isopropyl-dimethyl-[?]one, (1S,8S,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, 2H-10,4a-(Epoxymethano)phenanthren-12-one, 9-ethoxy-1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)- |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | HEUIVINVBVPWCU-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 7-Ethoxyrosmanol, 7-Ethylrosmanol, D-Arginine, N2-(O-ethyl-L-tyrosyl)-, trans-, Ethylrosmanol, Ethyltyrosylarginine methyl ester, H-TYR(et)-d-arg-ome, Tedam |
| Heavy Atom Count | 27.0 |
| Compound Name | Rosmanol-9-ethylethe |
| Description | 7-ethylrosmanol is a member of the class of compounds known as diterpene lactones. Diterpene lactones are diterpenoids containing a lactone moiety. 7-ethylrosmanol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-ethylrosmanol can be found in common sage and rosemary, which makes 7-ethylrosmanol a potential biomarker for the consumption of these food products. |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3 |
| Smiles | CCOC1C2C3C(CCCC3(C4=C(C(=C(C=C14)C(C)C)O)O)C(=O)O2)(C)C |
| Xlogp | 4.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H30O5 |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all