Piscidic Acid
PubChem CID: 10038020
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| Compound Synonyms | Aquacacteen, 35388-57-9, (+)-Piscidic acid, Piscidic acid [MI], (p-Hydroxybenzyl)tartaric acid, (+)-(2S,3R)-Piscidic acid, UNII-511BQ884F7, Butanedioic acid, 2,3-dihydroxy-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-, 511BQ884F7, (2R,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid, Butanedioic acid, 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]-, (2R,3S)-, Tartaric acid, (p-hydroxybenzyl)-, (2R,3S)-2,3-dihydroxy-2-((4-hydroxyphenyl)methyl)butanedioic acid, (2S,3R)-2,3-dihydroxy-2-((4-hydroxyphenyl)methyl)butanedioic acid, (2S,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid, (2R,3S)-2,3-Dihydroxy-2-(4-hydroxybenzyl)succinic Acid, C11H12O7, Piscidic acid, (S-(r*,s*))-isomer, Q27260844 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C11H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUODPMGCCJSJRH-LDYMZIIASA-N |
| Fcsp3 | 0.2727272727272727 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Piscidic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.058 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 256.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 256.209 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0553686666666664 |
| Inchi | InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m1/s1 |
| Smiles | C1=CC(=CC=C1C[C@@]([C@@H](C(=O)O)O)(C(=O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients