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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Itaconic Acid
Itaconic_acid synonyms
Methylenesuccinic acid; Propylenedicarboxylic acid; Butanedioic acid, methylene-; Methylenebutanedioic acid; Succinic acid, methylene-; 2-Propene-1,2-dicarboxylic acid; Itaconate; METHYLENESUCCINIC ACID; Succinic acid, methylene- (8CI)
Graphical representations:
View large 3D structure
Molecular Formula: C5H6O4
Natural Isotopic Abundance Mass: 130.0987400000
Mono-Isotopic Molecular Masses:
- C12N14: 130.026608681
- C13N14: 135.04338287
- C12N15: 130.026608681
- C13N15: 135.04338287
InChI string: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
IUPAC: 2-methylidenebutanedioic acid
PubChem Compound (CID): 811KEGG Compound ID: C00490
CAS Registry number: 50976-31-3 5363-69-9 97-65-4
ChEBI: 30838
HSDB: 5308
EINECS: 202-599-6
NSC: 3357
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)