coumaroyl(3-OH)(-6)Glc(a1-2b)Fruf
PubChem CID: 10346004
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| Compound Synonyms | CHEMBL455088 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C21H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZUDNVXQOKQTDO-WXOUDWAJSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.003 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.629 |
| Compound Name | coumaroyl(3-OH)(-6)Glc(a1-2b)Fruf |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0513913428571442 |
| Inchi | InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all