3-(4-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-YL]oxy}phenyl)prop-2-enoic acid
PubChem CID: 73208527
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| Compound Synonyms | PD130307, 3-(4-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)PROP-2-ENOIC ACID |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C15H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJFYQZQUAULRDF-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3-(4-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-YL]oxy}phenyl)prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 326.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3670096782608698 |
| Inchi | InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18) |
| Smiles | C1=CC(=CC=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients