Alliospiroside B
PubChem CID: 3710144
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alliospiroside B |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Description | Alliospiroside b is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Alliospiroside b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Alliospiroside b can be found in garden onion, which makes alliospiroside b a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 2.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C39H62O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHUUTEXYFBCKSM-UHFFFAOYSA-N |
| Fcsp3 | 0.9487179487179488 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Alliospiroside B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -5.357554399999999 |
| Inchi | InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all