Cellotetraosylsitosterol
PubChem CID: 157009970
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cellotetraosylsitosterol |
|---|---|
| Topological Polar Surface Area | 337.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | KBVQOCPZFWKKPN-UHFFFAOYSA-N |
| Rotatable Bond Count | 18.0 |
| Heavy Atom Count | 74.0 |
| Compound Name | Cellotetraosylsitosterol |
| Description | Cellotetraosylsitosterol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cellotetraosylsitosterol can be found in rice, which makes cellotetraosylsitosterol a potential biomarker for the consumption of this food product. |
| Exact Mass | 1062.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1063.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-[6-[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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C53H90O21/c1-7-25(23(2)3)9-8-24(4)29-12-13-30-28-11-10-26-18-27(14-16-52(26,5)31(28)15-17-53(29,30)6)67-48-42(64)38(60)45(33(20-55)69-48)73-50-44(66)40(62)47(35(22-57)71-50)74-51-43(65)39(61)46(34(21-56)70-51)72-49-41(63)37(59)36(58)32(19-54)68-49/h10,23-25,27-51,54-66H,7-9,11-22H2,1-6H3 |
| Smiles | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O)C)C)C(C)C |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C53H90O21 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all