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Chemical structure of Itaconic acid

GC12809

Itaconic acid

Also known as 2-methylidenebutanedioic acid

Itaconic acid, an unsaturated dicarboxylic acid, can be synthesized by prokaryotes and fungi, and is also produced and secreted by aconitate decarboxylase1 (ACOD1, also known as IRG1) in mammalian macrophages during infections

ChemicalCAS97-65-4MW130.1FormulaC5H6O4
CAS number
97-65-4
Molecular weight
130.1
Formula
C5H6O4
Solubility
≥ 13mg/mL in DMSO
InChIKey
LVHBHZANLOWSRM-UHFFFAOYSA-N
Catalogue number
GC12809
Brand
GLPBIO
Computed properties PubChem CID 811 · XLogP -0.1 · TPSA 74.6 Ų · H-bond donors 2
XLogP
-0.1
TPSA
74.6 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
9

SMILES C=C(CC(=O)O)C(=O)O

Computed descriptors from PubChem (CID 811), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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