CID 44259184
PubChem CID: 44259184
Connections displayed (default: 10).
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| Compound Synonyms | Quercetin 3,7,4'-triglucoside, LMPK12112135 |
|---|---|
| Topological Polar Surface Area | 365.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 5-hydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C33H40O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWSWVKOHVSHWQA-KVNZSPMZSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.921 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.652 |
| Compound Name | CID 44259184 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 788.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 788.201 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 788.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8720709272727312 |
| Inchi | InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16?,17?,19+,20+,21+,23?,24?,25?,26?,27?,28?,31+,32+,33-/m0/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C(C([C@@H]([C@@H](O4)CO)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients