Name: Monophosphoryl lipid A free acid
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HIT ID:HIT218696777
Cas No:960324-04-3
Common Name:Monophosphoryl lipid A free acid
Common Name:Monophosphoryl lipid A free acid
alias:Glucopyranosyl lipid A free acid
IUPAC:{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]methoxy}-2-(hydroxymethyl)-5-[(3R)-3-(tetradecanoyloxy)tetradecanamido]-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]oxy}phosphonic acid
IUPAC:{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]methoxy}-2-(hydroxymethyl)-5-[(3R)-3-(tetradecanoyloxy)tetradecanamido]-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]oxy}phosphonic acid
InChIKey:JSNQJZJCKAFSHT-OPYGSFAOSA-N

Molecular Formula:C96H181N2O22P
Molecular Weight:1746.47
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
SMILES:CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

Monophosphoryl lipid A (free acid) acts as an agonist for toll-like receptor 4. It is employed in immunological and vaccine research.

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