2-(hydroxymethyl)-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propoxy)propoxy]oxane-3,4,5-triol

• ChemBase ID: 133305
• Molecular Formular: C18H34O13
• Molecular Mass: 458.45476
• Monoisotopic Mass: 458.19994115
• SMILES: C(COCCCOC1C(C(C(C(O1)CO)O)O)O)COC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(OCCCOCCCOC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C18H34O13/c19-7-9-11(21)13(23)15(25)17(30-9)28-5-1-3-27-4-2-6-29-18-16(26)14(24)12(22)10(8-20)31-18/h9-26H,1-8H2
• InChIKey: FROLUYNBHPUZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propoxy)propoxy]oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propoxy)propoxy]oxane-3,4,5-triol
• Synonyms: Digalactosyl diglyceride; DGDG; Digalactosyl diglyceride from whole wheat flour

Database IDs

• CAS Number: 92457-02-8
• EC Number: 296-281-4
• MDL Number: MFCD00133266
• PubChem SID: 24863038; 162227582; 24893892
• PubChem CID: 4205683

CALCULATED PROPERTIES

• Acid pKa: 11.909956
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -4.677407
• LogD (pH = 7.4): -4.6774197
• Log P: -4.6774063
• Molar Refractivity: 100.1545 cm^3
• Polarizability: 41.332924 Å^3
• Polar Surface Area: 207.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: lyophilized powder

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: ~95% (TLC); ≥93% (TLC)
• Biological Source: from whole wheat flour