Citrusoside C
PubChem CID: 50901242
Connections displayed (default: 10).
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| Compound Synonyms | Citrusoside C, CHEBI:70471, Q27138808 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | XBERMWCBCNLULE-ZAVTUZFISA-N |
| Fcsp3 | 0.5806451612903226 |
| Rotatable Bond Count | 15.0 |
| Heavy Atom Count | 46.0 |
| Compound Name | Citrusoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.237 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 652.6 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-O-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 5-O-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.135335634782611 |
| Inchi | InChI=1S/C31H40O15/c1-15(2)43-29-27(37)26(36)25(35)20(45-29)13-41-23(33)11-31(5,39)12-24(34)46-21(30(3,4)38)14-42-28-16-6-7-22(32)44-19(16)10-18-17(28)8-9-40-18/h6-10,15,20-21,25-27,29,35-39H,11-14H2,1-5H3/t20-,21-,25-,26+,27-,29-,31?/m1/s1 |
| Smiles | CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(C)(CC(=O)O[C@H](COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C(C)(C)O)O)O)O)O |
| Xlogp | 0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H40O15 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all