4,5-Dihydroniveusin A
PubChem CID: 131751333
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| Compound Synonyms | 4,5-Dihydroniveusin A |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Description | Constituent of Helianthus annuus (sunflower). 4,5-Dihydroniveusin A is found in sunflower and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 1.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C20H28O8 |
| Inchi Key | SNUZCOSRHAIVKC-YHYXMXQVSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 4,5-Dihydroniveusin A, 1,12-Dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradecan-9-yl (2Z)-2-methylbut-2-enoic acid |
| Compound Name | 4,5-Dihydroniveusin A |
| Kingdom | Organic compounds |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3/b10-5- |
| Smiles | C/C=C(/C)\C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)CO)O)O)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Germacranolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all