Fumaric acid
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CAS Number 110-17-8
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Catalog Number io-2427
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Classification Acids
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Molecular Weight 116.0700
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SMILES C(=CC(=O)O)C(=O)O
| Size | QTY | Notes | |
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Fumaric acid is a butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle. It has a role as a food acidity regulator, a fundamental metabolite and a geroprotector. It is a conjugate acid of a fumarate(1-).
| 1 | fumaric acid |
| 2 | trans-Butenedioic acid |
| 3 | Allomaleic acid |
| 4 | fumarate |
| 5 | Boletic acid |
| Molecular Formula | C4H4O4 |
|---|---|
| Canonical SMILES | C(=CC(=O)O)C(=O)O |
| Isomeric SMILES | C(=C/C(=O)O)\C(=O)O |
| Molecular Weight | 116.0700 |
| InChIKey | VZCYOOQTPOCHFL-OWOJBTEDSA-N |
| InChI | InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ |
| XLogP | -0.3000 |
| ExactMass | 116.0110 |
| MonoisotopicMass | 116.0110 |
| TPSA | 74.6000 |
| Complexity | 119.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 2 |
| HBondAcceptorCount | 4 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 8 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 1 |
| DefinedBondStereoCount | 1 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 59638 |
| PatentFamilyCount | 26474 |
| LiteratureCount | 6304 |
