Metabolite Succinic Acid
- Name
- Succinic Acid
- Description
- Not Available
- Structure
Structure for Succinic Acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 118.088
Monoisotopic: 118.02660868 - Chemical Formula
- C4H6O4
- InChI Key
- KDYFGRWQOYBRFD-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
- IUPAC Name
- butanedioic acid
- SMILES
- OC(=O)CCC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 118.6949342 predictedDarkChem Lite v0.1.0 [M-H]- 118.7485342 predictedDarkChem Lite v0.1.0 [M-H]- 118.8169342 predictedDarkChem Lite v0.1.0 [M-H]- 120.237 predictedDeepCCS 1.0 (2019) [M-H]- 118.6949342 predictedDarkChem Lite v0.1.0 [M-H]- 118.7485342 predictedDarkChem Lite v0.1.0 [M-H]- 118.8169342 predictedDarkChem Lite v0.1.0 [M-H]- 120.237 predictedDeepCCS 1.0 (2019) [M+H]+ 123.013504 predictedDeepCCS 1.0 (2019) [M+H]+ 123.013504 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.53387 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.53387 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000254
- KEGG Compound
- C00042
- ChemSpider
- 1078
- BindingDB
- 26121
- ChEBI
- 15741
- ChEMBL
- CHEMBL576
- ZINC
- ZINC000000895030
- PDBe Ligand
- SIN
- Wikipedia
- Succinic_acid
- Predicted Properties
Property Value Source Water Solubility 211.0 mg/mL ALOGPS logP -0.53 ALOGPS logP -0.4 Chemaxon logS 0.25 ALOGPS pKa (Strongest Acidic) 3.55 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 23.54 m3·mol-1 Chemaxon Polarizability 10.14 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon