(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]
PubChem CID: 74029744
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| Compound Synonyms | (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 54.0 |
| Description | Constituent of Allium chinense (rakkyo). (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] is found in onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C40H62O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYOWCAVVHJOCKI-UHFFFAOYSA-N |
| Fcsp3 | 0.95 |
| Rotatable Bond Count | 7.0 |
| Synonyms | (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside], (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-O-[2-O-acetyl-a-L-arabinopyranosyl-(1->6)-b-D-glucopyranoside] |
| Substituent Name | Steroidal saponin, Polycyclic triterpenoid, Triterpenoid, Spirostane skeleton, 6-oxosteroid, Oxosteroid, O-glycosyl compound, Glycosyl compound, Disaccharide, Cyclohexanone, Oxane, Saccharide, Acetate salt, Oxolane, Secondary alcohol, Polyol, Ketone, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.414 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 766.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.248016400000002 |
| Inchi | InChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC(=O)C)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients