methyl (Z)-3-[3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
PubChem CID: 131752960
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Description | Constituent of Linum usitatissimum (flax). Linusitamarin is found in tea, flaxseed, and coffee and coffee products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-3-[3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -0.2 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C17H22O9 |
| Inchi Key | USFDIQKRDRIDPN-ARJAWSKDSA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Linusitamarin, 1-Acetoxy-1,2-dihydroobacunoic acid, N-Isopropyl-3-pyrrolidyl 2-chloro-6-methylphenylcarbamate, 3-(Acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate, Nomilinate, Methyl (2Z)-3-(3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid |
| Compound Name | methyl (Z)-3-[3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 370.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3- |
| Smiles | COC1=CC(=CC(=C1)/C=C\C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Phenolic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all