6-[[17-(5-ethyl-6-methylheptan-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 4447509
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | REARGUUVUPUXPW-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Stigmast-5-en-3-ol, (3b,24R)-form, O-b-D-Glucuronopyranoside |
| Heavy Atom Count | 42.0 |
| Compound Name | 6-[[17-(5-ethyl-6-methylheptan-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]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Description | Beta-sitosterol 3-o-beta-d-glucuronopyranoside is a member of the class of compounds known as steroid glucuronide conjugates. Steroid glucuronide conjugates are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Beta-sitosterol 3-o-beta-d-glucuronopyranoside is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Beta-sitosterol 3-o-beta-d-glucuronopyranoside can be found in a number of food items such as dill, bitter gourd, dandelion, and german camomile, which makes beta-sitosterol 3-o-beta-d-glucuronopyranoside a potential biomarker for the consumption of these food products. |
| Exact Mass | 590.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.418 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 590.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[17-(5-ethyl-6-methylheptan-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]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C35H58O7/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(14-16-34(22,5)27(24)15-17-35(25,26)6)41-33-30(38)28(36)29(37)31(42-33)32(39)40/h10,19-21,23-31,33,36-38H,7-9,11-18H2,1-6H3,(H,39,40) |
| Smiles | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)C(C)C |
| Xlogp | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C35H58O7 |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all