Basilimoside
PubChem CID: 16655785
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| Compound Synonyms | Basilimoside, CHEBI:231201, (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | FNGFDRHLEQKDDQ-CMFUQAQTSA-N |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | Basilimoside |
| Description | Basilimoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Basilimoside can be found in sweet basil, which makes basilimoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 588.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.439 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 588.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C36H60O6/c1-8-22(34(3,4)5)10-9-21(2)26-13-14-27-25-12-11-23-19-24(15-17-35(23,6)28(25)16-18-36(26,27)7)41-33-32(40)31(39)30(38)29(20-37)42-33/h9-11,21-22,24-33,37-40H,8,12-20H2,1-7H3/b10-9+/t21-,22?,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,35+,36-/m1/s1 |
| Smiles | CCC(/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)(C)C |
| Xlogp | 7.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C36H60O6 |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all