alpha-Spinasterol gentiobioside
PubChem CID: 157009880
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| Compound Synonyms | alpha-Spinasterol gentiobioside |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | ATYJTMHKKALSMT-BLQZNRGMSA-N |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | alpha-Spinasterol gentiobioside |
| Description | Alpha-spinasterol gentiobioside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Alpha-spinasterol gentiobioside can be found in tea, which makes alpha-spinasterol gentiobioside a potential biomarker for the consumption of this food product. |
| Exact Mass | 736.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.476 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 737.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C41H68O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)50-39-37(48)35(46)33(44)31(52-39)20-49-38-36(47)34(45)32(43)30(19-42)51-38/h8-9,11,21-25,27-39,42-48H,7,10,12-20H2,1-6H3/b9-8+/t22-,23-,24+,25+,27-,28?,29?,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-/m1/s1 |
| Smiles | CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C(C)C |
| Xlogp | 4.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C41H68O11 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all