6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxane-2-carboxylic acid

• ChemBase ID: 133479
• Molecular Formular: C18H26O19
• Molecular Mass: 546.38764
• Monoisotopic Mass: 546.10682861
• SMILES: C(=O)C(C(C(C(C(=O)O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O)O)O
• Canonical SMILES: O=CC(C(C(C(C(=O)O)O)OC1OC(C(=O)O)C(C(C1O)O)OC1OC(C(=O)O)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C18H26O19/c19-1-2(20)3(21)10(9(27)14(28)29)34-18-8(26)6(24)11(13(37-18)16(32)33)35-17-7(25)4(22)5(23)12(36-17)15(30)31/h1-13,17-18,20-27H,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: FMNDXLWVYMQMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: 6-[(1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl)oxy]-3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxane-2-carboxylic acid
• Synonyms: α-D-GalA-(1→4)-α-D-GalA-(1→4)-α-D-GalA; α-D-GalA-(1→4)-α-D-GalA-(1→4)-D-GalA; Trigalacturonic acid

Database IDs

• CAS Number: 6037-45-2
• MDL Number: MFCD00079573
• PubChem SID: 162227756; 24900452
• PubChem CID: 3641243

CALCULATED PROPERTIES

• Polarizability: 43.027653 Å^3
• Polar Surface Area: 327.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 2.6097887
• H Acceptors: 19
• H Donor: 11
• LogD (pH = 5.5): -13.218256
• LogD (pH = 7.4): -16.516857
• Log P: -6.149208
• Molar Refractivity: 101.7744 cm^3

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)