2-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 3330909
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 53.0 |
| Description | Alloside b is a member of the class of compounds known as steroidal glycosides. Steroidal glycosides are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Alloside b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Alloside b can be found in garden onion, which makes alloside b a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C39H66O14 |
| Inchi Key | JPJDIOVDAAVUNF-UHFFFAOYSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | Alloside B |
| Compound Name | 2-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Kingdom | Organic compounds |
| Exact Mass | 758.445 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 758.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 758.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3 |
| Smiles | CC(C)CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(C(CC(C4)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all