Monomethyl Fumarate
PubChem CID: 5369209
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| Compound Synonyms | Monomethyl fumarate, 2756-87-8, Fumaric acid monomethyl ester, mono-Methyl fumarate, Methyl hydrogen fumarate, 4-methoxy-4-oxobut-2-enoic acid, (E)-4-methoxy-4-oxobut-2-enoic acid, fumarato de monometilo, fumarate de monomethyle, Bafiertam, (2E)-4-Methoxy-4-oxobut-2-enoic acid, UNII-45IUB1PX8R, 2-Butenedioic acid (2E)-, 1-methyl ester, 45IUB1PX8R, monomethylis fumaras, methylhydrogenfumarate, EINECS 220-412-6, NSC-523835, Monomethyl fumarate [USAN], CHEMBL589586, CHEBI:167450, DTXSID801016498, NSC 523835, Monomethyl fumarate (USAN), MFCD00063174, 44836-34-2, monomethyl-fumarate, Bafiertam (TN), (2Z)-2-ButenedioicAcid1-MethylEster-d3, (2E)-3-(methoxycarbonyl)prop-2-enoic acid, Monomethylfumarate (MMF), mono-Methyl fumarate, 97%, SCHEMBL60132, SCHEMBL60133, Maleic acid mono(methyl ester), GTPL5786, FumarsA currencyuremonomethylester, DTXCID30209463, MONOMETHYL FUMARATE [INN], BCP18454, BDBM50342426, MONOMETHYL FUMARATE [WHO-DD], s6889, WHO 11163, (E)-2-Butendioic acid, methyl ester, (E)-4-methoxy-4-oxobut-2-enoicacid, AKOS015892642, DB14219, FM40408, MRF-0000756, MONOMETHYL FUMARATE [ORANGE BOOK], AS-15353, DA-55627, (E)-But-2-enedioic acid monomethyl ester, FUMARIC ACID MONOMETHYL ESTER [MI], (2E)-4-Methoxy-4-oxo-2-butenoic acid #, HY-103252, CS-0026484, M2413, NS00083454, A11518, D11492, EN300-1699172, Q27087639, Fumaric acid monomethyl ester, Methyl hydrogen fumarate, Z2315585555, mono-Methyl fumarate, certified reference material, TraceCERT(R), 220-412-6, UR9 |
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| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)/C=C/C=O)O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9Y2D0, P35218, P00918, P00915, Q8TDS4, n.a. |
| Iupac Name | (E)-4-methoxy-4-oxobut-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O4 |
| Inchi Key | NKHAVTQWNUWKEO-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | monomethyl fumarate |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)/C=C/C(=O)O |
| Compound Name | Monomethyl Fumarate |
| Exact Mass | 130.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 130.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+ |
| Smiles | COC(=O)/C=C/C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Ensiformis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:ISBN:9788185042084