Meglutol
PubChem CID: 1662
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| Compound Synonyms | MEGLUTOL, 503-49-1, 3-Hydroxy-3-methylglutaric acid, 3-Hydroxy-3-methylpentanedioic acid, Dicrotalic acid, Lipoglutaren, Pentanedioic acid, 3-hydroxy-3-methyl-, Medroglutaric acid, beta-Hydroxy-beta-methylglutaric acid, Meglutolum, 3-hydroxy-3-methyl-glutaric acid, HMGA, CB 337, Meglutol [USAN:INN], Meglutolum [INN-Latin], CB-337, 3-Hydroxy-3-methylglutarate, Glutaric acid, 3-hydroxy-3-methyl-, EINECS 207-971-1, CLA99KCD53, (S)-Meglutol, NSC 361411, NSC-361411, BRN 1769194, 3-Hydorxy-3-methylglutaric acid, CHEBI:16831, beta-Hydroxy-beta-Methylglutarate, 3-Hydroxymethylglutarate, MEGLUTOL [USAN], MEGLUTOL [INN], MEGLUTOL [MI], MEGLUTOL [MART.], CHEMBL50444, 3-Hydroxy-3-methylpentane-1,5-dioic Acid, HMG, DTXSID90198304, 4-03-00-01166 (Beilstein Handbook Reference), (S)-3-Hydroxy-3-methylglutaric acid, Meglutolum (INN-Latin), MEGLUTOL (MART.), Dicrotalic acid, 3-Hydroxy-3-methylglutaric acid, (S)-3-Hydroxy-3-methylglutarate, MFCD00002712, UNII-CLA99KCD53, meglutolo, Dicrotalate, Menotrophin?, Meglutol (USAN/INN), bmse000335, b-Hydroxy-b-methylglutarate, 3-Methyl-3-hydroxyglutarate, SCHEMBL28443, MLS001066390, b-Hydroxy-b-methylglutaric acid, GTPL2960, MEGxp0_001907, 3 Hydroxy 3 methylglutaric Acid, 3-Methyl-3-hydroxyglutaric acid, ACon1_000502, beta Hydroxy beta Methylglutarate, C10AX05, DTXCID80120795, Acid, 3-Hydroxy-3-methylglutaric, HMS3264B09, Pharmakon1600-01506183, HY-B1189, 3 Hydroxy 3 methylpentanedioic Acid, 3-HYDROXY-3-METHYLPENTANE-1, BDBM50160720, NSC361411, NSC760412, Acid, 3-Hydroxy-3-methylpentanedioic, AKOS000280741, CCG-213633, CS-4798, DB04377, FH57974, NSC-760412, NCGC00169018-01, AS-63885, GLUTARIC ACID, BETA-HYDROXY METHYL, SMR000471861, 3-Hydroxy-3-methylglutaric acid, >=95%, DB-071173, H0436, NS00014740, (3R)-3,5,5-trihydroxy-3-methylpentanoic acid, C03761, D04897, F17049, AB00698060_04, Dicrotalic acid, 3-Hydroxy-3-methylglutaric acid, Q524670, SR-01000763754, 3-Hydroxy-3-methylpentane-1 pound not5-dioic Acid, SR-01000763754-2, A90FC159-16ED-49CA-9A7F-D90B0A5B3EBC, BRD-K00495673-001-05-2, 3-Hydroxy-3-methylglutaric acid, purum, >=95.0% (GC), 3-Hydroxy-3-methyl-pentanedioic acid, 3-Hydroxy-3-methyl-glutaric acid, 207-971-1, XII |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 11.0 |
| Description | 3-hydroxymethylglutaric acid, also known as meglutol or dicrotalic acid, is a member of the class of compounds known as hydroxy fatty acids. Hydroxy fatty acids are fatty acids in which the chain bears a hydroxyl group. 3-hydroxymethylglutaric acid is soluble (in water) and a weakly acidic compound (based on its pKa). 3-hydroxymethylglutaric acid can be synthesized from glutaric acid. 3-hydroxymethylglutaric acid is also a parent compound for other transformation products, including but not limited to, viscumneoside VII, viscumneoside IV, and yanuthone D. 3-hydroxymethylglutaric acid can be found in flaxseed, which makes 3-hydroxymethylglutaric acid a potential biomarker for the consumption of this food product. 3-hydroxymethylglutaric acid can be found primarily in saliva and urine. 3-hydroxymethylglutaric acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Chronically high levels of 3-hydroxymethylglutaric acid are associated with the inborn error of metabolism: 3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency (T3DB). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P35914, P51639, P04035, P0DTD1, n.a. |
| Iupac Name | 3-hydroxy-3-methylpentanedioic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Target Id | NPT253 |
| Xlogp | -1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C6H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPOAOTPXWNWTSH-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | 0.429 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | -0.761 |
| Synonyms | (S)-3-Hydroxy-3-methylglutaric acid, (S)-Meglutol, 3-HYDROXY-3-methyl-glutarIC ACID, 3-Hydroxy-3-methylpentanedioic acid, beta-Hydroxy-beta-methylglutaric acid, Dicrotalic acid, Meglutol, Meglutolum, 3-Hydorxy-3-methylglutaric acid, (S)-3-Hydroxy-3-methylglutarate, 3-HYDROXY-3-methyl-glutarate, 3-Hydroxy-3-methylpentanedioate, b-Hydroxy-b-methylglutarate, b-Hydroxy-b-methylglutaric acid, beta-Hydroxy-beta-methylglutarate, Β-hydroxy-β-methylglutarate, Β-hydroxy-β-methylglutaric acid, Dicrotalate, 3-Hydorxy-3-methylglutarate, 3-Hydroxymethylglutarate, 3-Hydroxy-3-methylglutarate, 3-Hydroxy-3-methylglutaric acid, 3-Methyl-3-hydroxyglutarate, 3-Methyl-3-hydroxyglutaric acid, CB 337, 3 Hydroxy 3 methylpentanedioic acid, Acid, 3-hydroxy-3-methylglutaric, Acid, 3-hydroxy-3-methylpentanedioic, beta Hydroxy beta methylglutarate, 3 Hydroxy 3 methylglutaric acid, 3-Methyl-3-hydroxypentanedioate, 3-Methyl-3-hydroxypentanedioic acid, HMG, HMGA, Lipoglutaren, Medroglutarate, Medroglutaric acid |
| Compound Name | Meglutol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 162.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | 0.18102580000000013 |
| Inchi | InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) |
| Smiles | CC(CC(=O)O)(CC(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydroxy fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all