Barbatolic acid
PubChem CID: 12299981
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| Compound Synonyms | Barbatolic acid, 529-50-0, 3-Formyl-6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-2,4-dihydroxybenzoic acid, CHEBI:144198, DTXSID001126675, GLXC-15450, (2-Carboxy-4-formyl-3,5-dihydroxyphenyl)methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-formyl-6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-2,4-dihydroxybenzoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C18H14O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAUIZXBSXBMGCF-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Barbatolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.059 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 390.059 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 390.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5766028571428574 |
| Inchi | InChI=1S/C18H14O10/c1-7-2-11(21)9(4-19)15(23)13(7)18(27)28-6-8-3-12(22)10(5-20)16(24)14(8)17(25)26/h2-5,21-24H,6H2,1H3,(H,25,26) |
| Smiles | CC1=CC(=C(C(=C1C(=O)OCC2=CC(=C(C(=C2C(=O)O)O)C=O)O)O)C=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boenninghausenia Sessilicarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corsinia Coriandrina (Plant) Rel Props:Source_db:cmaup_ingredients