3-Buten-2-one, 4-[(2R,4S)-4-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-2-hydroxy-2,6,6-trimethylcyclohexylidene]-, (3R)-
PubChem CID: 13909547
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| Compound Synonyms | 3-Buten-2-one, 4-[(2R,4S)-4-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-2-hydroxy-2,6,6-trimethylcyclohexylidene]-, (3R)-, CHEBI:169143, DTXSID101104018, (3R)-4-[(2R,4S)-4-[(6-O-D-Apio-I(2)-D-furanosyl-I(2)-D-glucopyranosyl)oxy]-2-hydroxy-2,6,6-trimethylcyclohexylidene]-3-buten-2-one |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Description | Isolated from dried bark of Cinnamomum cassia (Chinese cinnamon). Cinnamoside is found in chinese cinnamon and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | -3.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene glycosides |
| Molecular Formula | C24H38O12 |
| Inchi Key | WGFLJEFKPRMWSU-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Cinnamoside |
| Compound Name | 3-Buten-2-one, 4-[(2R,4S)-4-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-2-hydroxy-2,6,6-trimethylcyclohexylidene]-, (3R)- |
| Kingdom | Organic compounds |
| Exact Mass | 518.236 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 518.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C24H38O12/c1-12(26)5-6-15-22(2,3)7-13(8-23(15,4)31)35-20-18(29)17(28)16(27)14(36-20)9-33-21-19(30)24(32,10-25)11-34-21/h5,13-14,16-21,25,27-32H,7-11H2,1-4H3 |
| Smiles | CC(=O)C=C=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Terpene glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all