S-Furanopetasitin
PubChem CID: 131751917
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| Compound Synonyms | S-Furanopetasitin, (S)-Furanopetasitin |
|---|---|
| Topological Polar Surface Area | 91.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of Petasites japonicus (sweet coltsfoot). S-Furanopetasitin is found in giant butterbur and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4a,5-trimethyl-6-[(E)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C24H32O5S |
| Inchi Key | DZIJJEZRPMYRRP-QFPWAJRASA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | (S)-Furanopetasitin, S-Furanopetasitin, 3,4a,5-Trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-4H,4ah,5H,6H,7H,8H,8ah,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoic acid, 3,4a,5-Trimethyl-6-{[(2E)-3-(methylsulphanyl)prop-2-enoyl]oxy}-4H,4ah,5H,6H,7H,8H,8ah,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate, 3,4a,5-Trimethyl-6-{[(2E)-3-(methylsulphanyl)prop-2-enoyl]oxy}-4H,4ah,5H,6H,7H,8H,8ah,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoic acid |
| Compound Name | S-Furanopetasitin |
| Kingdom | Organic compounds |
| Exact Mass | 432.197 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 432.197 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10+,14-7+ |
| Smiles | C/C=C(\C)/C(=O)OC1C2=C(CC3C1(C(C(CC3)OC(=O)/C=C/SC)C)C)OC=C2C |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:fooddb_chem_all