N-Methylrosmaricine
PubChem CID: 330878
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| Compound Synonyms | N-Methylrosmaricine, NSC320540, NSC-320540 |
|---|---|
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Description | N-methylrosmaricine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). N-methylrosmaricine can be found in rosemary, which makes N-methylrosmaricine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxy-11,11-dimethyl-8-(methylamino)-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | True |
| Subclass | Terpene lactones |
| Molecular Formula | C21H29NO4 |
| Inchi Key | RCODLXKABFVUOP-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Compound Name | N-Methylrosmaricine |
| Kingdom | Organic compounds |
| Exact Mass | 359.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 359.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C21H29NO4/c1-10(2)11-9-12-13(16(24)15(11)23)21-8-6-7-20(3,4)18(21)17(14(12)22-5)26-19(21)25/h9-10,14,17-18,22-24H,6-8H2,1-5H3 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)NC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Diterpene lactones |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all