threo-Ds-isocitrate
C₆H₅O₇-₃·189.100 g/mol·CID 5459771
IUPAC: (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
Also known as: D-threo-isocitrate, D-threo-isocitrate(3-), (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate, D-isocitrate, CHEBI:15562 (+2 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
189.100g/mol
Exact Mass
189.003527Da
Monoisotopic Mass
189.003527Da
XLogP
0.1
Polar Surface Area
141.0Ų
Complexity
217
Formal Charge
-3
H-Bond Donors
1
H-Bond Acceptors
7
Rotatable Bonds
2
Heavy Atoms
13
Stereo Centers
2
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 189.1 g/mol
MW ≤ 500
✓ 0.1
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 7
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1
Isomers8 compounds with formula C₆H₅O₇-₃
2-hydroxypropane-1,2,3-tricarboxylate
CID 31348 · 189.1 g/mol
1-hydroxypropane-1,2,3-tricarboxylate
CID 5460172 · 189.1 g/mol
2-methyl-6-oxopyran-4-olate
CID 25201324 · 125.1 g/mol
2-(2-oxo-3H-furan-5-yl)acetate
CID 23615198 · 141.1 g/mol
2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxofuran-3-olate
CID 44123501 · 173.1 g/mol
2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate
CID 90658084 · 189.1 g/mol
3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate
CID 90659383 · 189.1 g/mol
2-[(2S)-5-oxo-2H-furan-2-yl]acetate
CID 20846022 · 141.1 g/mol