Lup-20(29)-en-3beta-ol, acetate
PubChem CID: 323074
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| Compound Synonyms | Lup-20(29)-en-3.beta.-ol, acetate, Lup-20(29)-en-3-yl acetate, Lupeol, acetate, Lup-20(29)-en-3-yl acetate #, [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate, DTXSID70936584, NSC281806, AKOS000588718, AKOS024286294, DB-043500 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | ODSSDTBFHAYYMD-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-Acetyllupeol, 3-O-Acetyllupeol, Lup-20(29)-en-3-ol, acetate, (3beta)-, Lup-20(29)-en-3-yl acetate, Lup-20(29)-en-3beta-ol, acetate (8CI), Lupenyl acetate, Lupeol (20[29]-lupenol) acetate, Lupeol acetate, Lupeyl acetate, Lupeyl acetic acid |
| Heavy Atom Count | 34.0 |
| Compound Name | Lup-20(29)-en-3beta-ol, acetate |
| Kingdom | Organic compounds |
| Description | Lupeyl acetate, also known as lupeyl acetic acid, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Lupeyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Lupeyl acetate can be found in burdock, date, and fig, which makes lupeyl acetate a potential biomarker for the consumption of these food products. |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) acetate |
| Total Atom Stereocenter Count | 10.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3 |
| Smiles | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C |
| Xlogp | 10.4 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Triterpenoids |
| Taxonomy Direct Parent | Triterpenoids |
| Molecular Formula | C32H52O2 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all