homocitric acid - Substance Summary (SID 4471)
  Table of Contents
 Drug and Chemical Information: (Total:1)
 Data Source: 
Depositor: KEGGExternal ID: C01251
 Properties Computed from Structure:
| Molecular Weight | 206.1501 [g/mol] | | Molecular Formula | C7H10O7 | | XLogP3-AA | -1.7 | | H-Bond Donor | 4 | | H-Bond Acceptor | 7 | | Rotatable Bond Count | 6 | | Exact Mass | 206.042653 | | MonoIsotopic Mass | 206.042653 | | Topological Polar Surface Area | 132 | | Heavy Atom Count | 14 | | Formal Charge | 0 | | Complexity | 259 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 1 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: (2R)-2-hydroxybutane-1,2,4-tricarboxylic acid
Canonical SMILES: C(CC(CC(=O)O)(C(=O)O)O)C(=O)O
Isomeric SMILES: C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O
InChI: InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,
10,11)(H,12,13)/t7-/m1/s1
InChIKey: XKJVEVRQMLKSMO-SSDOTTSWSA-N
Substance Information:
Depositor-Supplied Comments:
ChEBI: 17852
PDB-CCD: HCA
3DMET: B01423
Is a reactant or product of enzyme EC 1.18.6.1
Is a reactant or product of enzyme EC 2.3.3.14
Is a reactant or product of enzyme EC 4.2.1.36
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| Compound ID | 439459 |
| | Molecular Weight | 206.1501 [g/mol] |
| | Molecular Formula | C7H10O7 |
| | XLogP3-AA | -1.7 |
| | H-Bond Donor | 4 |
| | H-Bond Acceptor | 7 |
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Literature
