Coumpound 514

[(3S)-1-[[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3S)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate

Also Known As: Coumpound 514|Maclura pomifera lectin|Monophosphoryl lipid A|Heptaacyl monophosphoryl lipid A|[(3S)-1-[[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3S)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate|Lipopolysaccharide (LPS) hydrolysate from Salmonella minnesota|.alpha.-D-Glucopyranose, 2-deoxy-6-O-[2-deoxy-2-[[1-oxo-3-[(1-oxododecyl)oxy]tetradecyl]amino]-3-O-[1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-4-O-phosphono-.beta.-D-glucopyranosyl]-2-[[1-oxo-3-[(1-oxohexadecyl)oxy]tetradecyl]amino]-, 3-(3-hydroxytetradecanoate), [2(R),3(R),6[2(R),3(R)]]-|[(1S)-1-[2-[[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3S)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxy-tetrahydropyran-2-yl]oxymethyl]-2,5-dihydroxy-4-[(3S)-3-hydroxytetradecanoyl]oxy-tetrahydropyran-3-yl]amino]-2-oxo-ethyl]dodecyl] hexadecanoate|2-Deoxy-6-O-{2-deoxy-2-[(3S)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3S)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl}-2-[(3S)-3-(hexadecanoyloxy)tetradecanamido]-3-O-[(3S)-3-hydroxytetradecanoyl]-alpha-D-glucopyranose|MPL

Molecular Formula	C110H207N2O23P
Molecular Weight	1955.4828 g/mol
LogP	34.8
Topological Polar Surface Area	365.0 Ų
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	23
Rotatable Bonds	102
Exact Mass	1955.4828
Monoisotopic Mass	1955.4828
Heavy Atoms	136
Complexity	2890.0

Chemical Identifiers

CAS Number	103530-99-0
SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@H](CCCCCCCCCCC)O
InChIKey	AJTUNRJTNFESSC-DPBDWXOKSA-N