1,2-Anhydridoniveusin
PubChem CID: 131751257
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| Compound Synonyms | 1,2-Anhydridoniveusin, CHEBI:175827, [(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of Helianthus annuus (sunflower). 1,2-Anhydridoniveusin is found in sunflower and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZXQIVEHVNKQIIU-PZLJUMJASA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1,2-Anhydridoniveusin, (2Z)-1-Hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoic acid |
| Compound Name | 1,2-Anhydridoniveusin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.6468110000000005 |
| Inchi | InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC2(C=CC(O2)(/C(=C/C3C1C(=C)C(=O)O3)/CO)O)C |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all