Cinnzeylanine
PubChem CID: 85379763
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| Compound Synonyms | Cinnzeylanine, CHEBI:172669, (6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl) acetate |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of Cinnamomum zeylanicum (cinnamon) and Cinnamomum cassia (Chinese cinnamon). Cinnzeylanine is found in chinese cinnamon, ceylon cinnamon, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl) acetate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | -0.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diterpenoids |
| Molecular Formula | C22H34O8 |
| Inchi Key | DFYFOAFKHRTQLA-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| State | solid |
| Synonyms | Cinnzeylanine, Ryanodol, 3-Deoxy, 10-Ac, 6,9,11,13,14-Pentahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-2-yl acetic acid |
| Compound Name | Cinnzeylanine |
| Kingdom | Organic compounds |
| Exact Mass | 426.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 426.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3 |
| Smiles | CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all