3,4,6-trihydroxy-1-oxo-3H-2-benzouran-5-carbaldehyde
PubChem CID: 162871013
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| Compound Synonyms | CHEBI:201784, 3,4,6-trihydroxy-1-oxo-3H-2-benzouran-5-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,4,6-trihydroxy-1-oxo-3H-2-benzofuran-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C9H6O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSGMNZPWOONSDF-VIFPVBQESA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.854 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.01 |
| Compound Name | 3,4,6-trihydroxy-1-oxo-3H-2-benzouran-5-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.016 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.016 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 210.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4358741999999998 |
| Inchi | InChI=1S/C9H6O6/c10-2-4-5(11)1-3-6(7(4)12)9(14)15-8(3)13/h1-2,9,11-12,14H/t9-/m0/s1 |
| Smiles | C1=C2C(=C(C(=C1O)C=O)O)[C@H](OC2=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients