(2S)-1-(tridecanoyloxy)-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate

• ChemBase ID: 4284
• Molecular Formular: C38H72O10
• Molecular Mass: 688.97228
• Monoisotopic Mass: 688.5125485
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1
• InChIKey: FIJGNIAJTZSERN-DQQGJSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(tridecanoyloxy)-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate
• IUPAC Traditional name: @monogalactosyl-diacylglycerol
• Synonyms: MONOGALACTOSYL-DIACYLGLYCEROL

Database IDs

• PubChem SID: 160967716; 46507411
• PubChem CID: 5327038

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210857
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 8.898552
• LogD (pH = 7.4): 8.898545
• Log P: 8.898552
• Molar Refractivity: 186.3092 cm^3
• Polarizability: 75.40978 Å^3
• Polar Surface Area: 151.98 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 7.58
• LOG S: -5.88
• Solubility (Water): 9.05e-04 g/l

DETAILS

DrugBank - DB04735

Drug information: experimental