D-Galacturonic acid (C6H10O7): structure, properties and hazards

Names and identifiers

IUPAC name: (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Synonyms: galacturonate, pectin unit, D-Galactopyranuronic acid
+ 35 more
D-GalA, (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, Galacuronate, Galactopyranuronate, galactopyranuronic acid, D-galacturonate, CHEBI:4153, DTXSID001015577, SNFG:GalA, (D)-galacturonic acid, GalA (SNFG), RefChem:53245, GlyTouCan:G66410IV, galacturonic acid, (D)-, DTXCID0022646, CHEBI:18024, DTXCID001473828, G66410IV, hydron;2,3,4,5-tetrahydroxy-6-oxohexanoate, 211-682-6, 2,3,4,5-tetrahydroxy-6-oxohexanoic acid, 2ENU0N1DRP, D-Galactopyranuronate, DTXSID2042646, GalA, Galacturonic Acid, galacturonic acid, D-, NSC-212542, MFCD00131972, C00333, GALACTURONICACID, bmse000216, SCHEMBL24470, orb1944561, EBC-54220
Molecular formula: C₆H₁₀O₇
Empirical formula: C₆H₁₀O₇
Molecular weight: 194.14 g/mol
Exact mass: 194.04265
CAS number: 685-73-4
PubChem CID: 439215
Canonical SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Isomeric SMILES: [C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1
InChIKey: AEMOLEFTQBMNLQ-YMDCURPLSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 13
Rings: 1
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.83
H-bond donors: 5
H-bond acceptors: 6 computed here · PubChem 7
Rotatable bonds: 1
TPSA (Å²): 127.5 computed here · PubChem 127
Formal charge: 0
XLogP3: -2.3 PubChem
Complexity: 205 PubChem
Stereocenters: 4 defined, 1 undefinedCIP: C4: S · C6: undefined · C8: R · C10: S · C12: R
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C37.12%
H5.19%
O57.69%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: -3.13 Crippen (Wildman and Crippen 1999)
log S (water solubility): 0.99 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.7 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 194.14
log P ≤ 5 (Crippen): -3.13
H-bond donors ≤ 5: 5
H-bond acceptors ≤ 10: 6

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Fluorochem, Mcule, Biorbyt.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[2]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[3]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.

Similar structures

Tanimoto similarity on Morgan fingerprints (radius 2) with RDKit 2026.09, at least 45%.