Levulinic Acid
PubChem CID: 11579
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| Compound Synonyms | LEVULINIC ACID, 4-Oxopentanoic acid, 123-76-2, Laevulinic acid, Pentanoic acid, 4-oxo-, 4-Oxovaleric acid, Levulic acid, 3-Acetylpropionic acid, 4-Ketovaleric acid, gamma-Ketovaleric acid, Acetopropionic acid, Laevulic acid, LEVA, Levulinsaeure, Valeric acid, 4-oxo-, beta-Acetylpropionic acid, 4-oxo-pentanoic acid, USAF CZ-1, Propionic acid, 3-acetyl-, 4-Oxopentansaeure, Acidum laevulinicum, FEMA No. 2627, 3-Acetylpropionsaeure, 3-Ketobutane-1-carboxylic acid, Acetylpropionic acid, .beta.-Acetylpropionic acid, NSC 3716, Pentanoic acid, 4-oxo, g-Ketovalerate, .gamma.-Ketovaleric acid, UNII-RYX5QG61EI, b-Acetylpropionate, NSC-3716, EINECS 204-649-2, g-Ketovaleric acid, BRN 0506796, b-Acetylpropionic acid, DTXSID8021648, CHEBI:45630, AI3-03377, RYX5QG61EI, Valeric acid, 4-oxo-(levulinic acid), LEVULINIC ACID [MI], LEVULINIC ACID [FCC], LEVULINIC ACID [FHFI], DTXCID701648, NSC3716, laevulinate, levulate, levulinate, 4-03-00-01560 (Beilstein Handbook Reference), 4-ketovalerate, 4-oxovalerate, gamma-ketovalerate, 3-acetylpropionate, beta-acetylpropionate, CALCIUM LEVULATE, Levulinic acid, calcium salt, CAS-123-76-2, MFCD00002796, Laevulinsaeure, Diasporal, levulenic acid, 4Oxopentansaeure, 4Oxovaleric acid, 4Ketovaleric acid, 4oxopentanoic acid, 4-Oxopentanoicacid, 3Acetylpropionsaeure, gammaOxovaleric acid, magnesium laevulinate, gammaKetovaleric acid, 4-ketopentanoic acid, Valeric acid, 4oxo, 3Acetylpropionic acid, gammaOxopentanoic acid, Pentanoic acid, 4oxo, betaAcetylpropionic acid, Levulinic acid, 98%, Propionic acid, 3acetyl, Levulinic acid (Standard), 3Ketobutane1carboxylic acid, 3-Ketobutane-1-carboxylate, WLN: QV2V1, SCHEMBL20868, LEVULINIC ACID [INCI], Levulinic acid, >=97%, FG, CHEMBL1235931, BDBM82191, HY-Y0839R, Levulinic acid, analytical standard, GYB18552, HY-Y0839, Levulinic acid, natural, 99%, FG, Tox21_201483, Tox21_302729, BBL027404, GEO-04255, LMFA01060006, s6207, STK802043, AKOS000119608, DB02239, FL37560, PB48051, 4-Oxopentanoic acid, 4-ketovaleric acid, NCGC00249052-01, NCGC00256314-01, NCGC00259034-01, 4-Oxovaleric acid, 3-Acetylpropionic acid, VS-08535, PENTANOIC ACID,4-OXO MFC5 H8 O3, DB-003710, PENTANOIC ACID,4-OXO MFC5 H8 O3, CS-0015813, L0042, NS00012787, EN300-20219, D70802, SBI-0633496.0002, Q903322, SR-01000944838, SR-01000944838-1, F2191-0253, Z104477318, Laevulinic acid, 4-Oxopentanoic acid, 4-Oxovaleric acid, gamma-Ketovaleric acid, Levulic acid, 4-Oxo-pentanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxo fatty acids |
| Deep Smiles | CC=O)CCC=O)O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Keto acids and derivatives |
| Description | Found in beet, caramel etcand is also reported in papaya (Carica papaya), wheat bread, rice bran, sake and Chinese quince fruit (Chaenomeles legenaria)and is also production by lychee (Litchi chinensis), Malabar spinach (Basella rubra) and Phyllophora subspecies Flavour ingredient. |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, Q16348, P19838 |
| Iupac Name | 4-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Class | Keto acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Target Id | NPT483, NPT1037 |
| Xlogp | -0.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOOXCMJARBKPKM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | 0.052 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | -0.993 |
| Synonyms | &beta, -Acetylpropionic acid, 3-Acetylpropionate, 3-Acetylpropionic acid, 3-Ketobutane-1-carboxylate, 3-Ketobutane-1-carboxylic acid, 4-Ketovalerate, 4-Ketovaleric acid, 4-Oxopentanoate, 4-Oxovalerate, 4-Oxovaleric acid, Acetopropionic acid, Acetylpropionic acid, b-Acetylpropionate, b-Acetylpropionic acid, beta-Acetylpropionate, beta-Acetylpropionic acid, Centopropionic acid, FEMA 2627, g-Ketovalerate, g-ketovaleric acid, gamma-Ketovalerate, gamma-Ketovaleric acid, Laevulic acid, Laevulinate, Laevulinic acid, Laevulinsaeure, LEVA, Levulate, Levulic acid, Levulinate, Levulinic acid, Levulinic acid, 8CI, Levulinsaeure, Pentanoic acid, 4-oxo, Pentanoic acid, 4-oxo-, Propionic acid, 3-acetyl-, Valeric acid, 4-oxo-, β-acetylpropionate, β-acetylpropionic acid, γ-ketovalerate, γ-ketovaleric acid, LAEVULINIC ACID, Β-acetylpropionate, Β-acetylpropionic acid, g-Ketovaleric acid, Γ-ketovalerate, Γ-ketovaleric acid, LAEVULINate, 4-Oxopentanoic acid, Diasporal, Levulinic acid, sodium salt, Magnesium diasporal, Calcium levulate, Magnesium levulinate, Calcium levulinate, Levulinic acid, ammonium salt, Levulinic acid, calcium salt, Magnesium laevulinate, levulinic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC(C)=O |
| Compound Name | Levulinic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 116.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.053219199999999856 |
| Inchi | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) |
| Smiles | CC(=O)CCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma-keto acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pleione Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ranunculus Ternatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all