(3R)-3,5-dihydroxy-3-methylpentanoic acid
PubChem CID: 439230
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| Compound Synonyms | mevalonic acid, (R)-mevalonic acid, 17817-88-8, R-mevalonic acid, mevalonate, (3R)-3,5-dihydroxy-3-methylpentanoic acid, 3,5-Dihydroxy-3-methylvaleric acid, (R)-3,5-dihydroxy-3-methylpentanoic acid, (R)-3,5-dihydroxy-3-methylvaleric acid, CHEBI:17710, 3R-methyl-3,5-dihydroxy-pentanoic acid, Pentanoic acid, 3,5-dihydroxy-3-methyl-, (3R)-, DL-Mevalonate, RS-Mevalonate, 2,4-Dideoxy-3-C-methylpentonic acid, 3,5-Dihydroxy-3-methylvalerate, (3RS)-Mevalonate, 2,4-Dideoxy-3-C-methylpentonate, (R)-(-)-Mevalonic acid, SCHEMBL120275, b,d-Dihydroxy-b-methylvalerate, CHEMBL1794734, b,d-Dihydroxy-beta-methylvalerate, 3,5-dihydroxy-3-methyl-Valerate, b,d-Dihydroxy-b-methylvaleric acid, DTXSID801314151, MK 91, MVA, LMFA01050352, 3,5-dihydroxy-3-methyl-Valeric acid, b,d-Dihydroxy-beta-methylvaleric acid, AKOS006375830, DB03518, C00418 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | OCC[C@]CC=O)O)))O)C |
| Heavy Atom Count | 10.0 |
| Pathway Kegg Map Id | map00100 |
| Classyfire Class | Fatty acyls |
| Description | Mevalonic acid (MVA) is a key organic compound in biochemistry. The anion of mevalonic acid, the predominant form in biological media, is known as mevalonate. This compound is of major pharmaceutical importance. Drugs, such as the statins, stop the production of mevalonate by inhibiting HMG-CoA reductase. [Wikipedia]. Mevalonic acid is found in many foods, some of which are pepper (c. frutescens), cabbage, wild carrot, and white cabbage. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Enzyme Uniprot Id | P04035, Q03426 |
| Uniprot Id | P04035, Q03426 |
| Iupac Name | (3R)-3,5-dihydroxy-3-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJTLQQUUPVSXIM-ZCFIWIBFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (3RS)-mevalonate, (3RS)-mevalonic acid, 2,4-Dideoxy-3-C-methylpentonate, 2,4-Dideoxy-3-C-methylpentonic acid, 3,5-Dihydroxy-3-methyl-valerate, 3,5-Dihydroxy-3-methyl-valeric acid, 3,5-Dihydroxy-3-methylpentanoate, 3,5-Dihydroxy-3-methylpentanoic acid, 3,5-Dihydroxy-3-methylvalerate, 3,5-Dihydroxy-3-methylvaleric acid, b,D-Dihydroxy-b-methylvalerate, b,D-Dihydroxy-b-methylvaleric acid, b,D-Dihydroxy-beta-methylvalerate, b,D-Dihydroxy-beta-methylvaleric acid, DL-Mevalonate, DL-Mevalonic acid, Hiochic acid, Mevalonate, MK 91, MVA, MVS, RS-mevalonate, RS-mevalonic acid, (R)-3,5-Dihydroxy-3-methylvaleric acid, (R)-Mevalonate, (R)-3,5-Dihydroxy-3-methylvalerate, (R)-Mevalonic acid, Mevalonic acid, Acid, mevalonic, (3R)-3,5-Dihydroxy-3-methylpentanoic acid, (3R)-Mevalonic acid, (R)-(-)-Mevalonic acid, (R)-3,5-Dihydroxy-3-methylpentanoic acid, R-Mevalonic acid, beta,delta-Dihydroxy-beta-methylvaleric acid, β,δ-Dihydroxy-β-methylvaleric acid, mevalonic acid |
| Substituent Name | Hydroxy fatty acid, Methyl-branched fatty acid, Short-chain hydroxy acid, Branched fatty acid, Beta-hydroxy acid, Hydroxy acid, Tertiary alcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | (3R)-3,5-dihydroxy-3-methylpentanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 148.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 0.1606204 |
| Inchi | InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1 |
| Smiles | C[C@@](CCO)(CC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxy fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bassia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16817021 - 10. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5930574 - 14. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9780896038776 - 15. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all