(2S,3R,4S,5R)-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioic acid
PubChem CID: 44634410
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| Compound Synonyms | SCHEMBL3227970 |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5R)-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C13H14O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJWXZHRHCSMFSY-XFWSIPNHSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -0.882 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.203 |
| Compound Name | (2S,3R,4S,5R)-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.049 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 362.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.49450740000000004 |
| Inchi | InChI=1S/C13H14O12/c14-4-1-3(2-5(15)6(4)16)13(24)25-10(12(22)23)8(18)7(17)9(19)11(20)21/h1-2,7-10,14-19H,(H,20,21)(H,22,23)/t7-,8+,9+,10-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients