Mumefural
PubChem CID: 10780542
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| Compound Synonyms | Mumefural, 222973-44-6, 2-[2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid, 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-[(5-formyl-2-furanyl)methyl] ester, 2-{2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl}-2-hydroxybutanedioic acid, SCHEMBL21661767, CHEBI:178166, DTXSID001159408, HY-N8903, CS-0149344, 1-[(5-Formyl-2-furanyl)methyl] 2-hydroxy-1,2,3-propanetricarboxylate, 2-[2-[(5-ormyluran-2-yl)methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid, 2-Hydroxy-1,2,3-propanetricarboxylic acid, 1-[(5-formyl-2-furanyl)methyl] ester, 9CI |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Description | Isolated from fruit juice concentrate of Prunus mume (Japanese apricot) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C12H12O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYDIRKLRXHXXHY-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.874 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.391 |
| Synonyms | 2-Hydroxy-1,2,3-propanetricarboxylic acid, 1-[(5-formyl-2-furanyl)methyl] ester, 9CI |
| Compound Name | Mumefural |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 300.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.47084827619047626 |
| Inchi | InChI=1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18) |
| Smiles | C1=C(OC(=C1)C=O)COC(=O)CC(CC(=O)O)(C(=O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients