Cichorioside D
PubChem CID: 157009826
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| Compound Synonyms | Cichorioside D |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | AIDJHLWRZXMPHP-RSKPTRBOSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | (-)-Cichorioside D |
| Heavy Atom Count | 40.0 |
| Compound Name | Cichorioside D |
| Description | Cichorioside d is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside d can be found in endive, which makes cichorioside d a potential biomarker for the consumption of this food product. |
| Exact Mass | 570.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.231 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 570.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H38O13/c1-9-4-5-13-10(2)25(35)40-24(13)17-12(6-14(28)16(9)17)7-36-27-23(34)21(32)19(30)15(39-27)8-37-26-22(33)20(31)18(29)11(3)38-26/h6,10-11,13,15,17-24,26-27,29-34H,4-5,7-8H2,1-3H3/t10-,11-,13-,15+,17-,18-,19+,20+,21-,22+,23+,24-,26+,27?/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O)C |
| Xlogp | -2.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H38O13 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Endivia (Plant) Rel Props:Source_db:fooddb_chem_all