Fukiic acid
PubChem CID: 161871
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| Compound Synonyms | FUKIIC ACID, 35388-56-8, UNII-97F6DHV594, 97F6DHV594, (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid, Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2,3-dihydroxy-, (2R,3S)-, BUTANEDIOIC ACID, 2-((3,4-DIHYDROXYPHENYL)METHYL)-2,3-DIHYDROXY-, (S-(R*,S*))-, 3,4-dihydroxybenzyltartaric acid, racemic Fukiic acid, DTXSID90956805, CHEBI:166659, Q27272009, 2-[(3,4-Dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid, 2-[(3,4-Dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid, 9CI, (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxy-butanedioic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OC=O)[C@H][C@@]C=O)O))Ccccccc6)O))O))))))O))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenylpropanoic acids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid |
| Class | Phenylpropanoic acids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O8 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PHFSBARLASYIFM-LDYMZIIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Synonyms | Fukiate, 2-[(3,4-Dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid, 9ci, 3,4-Dihydroxybenzyltartaric acid, (2R,3S)-2-[(3,4-Dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate, Fukiic acid, fukiic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, cO |
| Compound Name | Fukiic acid |
| Kingdom | Organic compounds |
| Exact Mass | 272.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 272.21 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12O8/c12-6-2-1-5(3-7(6)13)4-11(19,10(17)18)8(14)9(15)16/h1-3,8,12-14,19H,4H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@@]([C@@H](C(=O)O)O)(C(=O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phenylpropanoic acids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15971118 - 2. Outgoing r'ship
FOUND_INto/from Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788185042084