The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3. It is a conjugate base of a glucosyl-(heptosyl)2-(KDO)2-lipid A.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O-1][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][#Branch2][Branch1][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch2][=Branch1][#Branch1][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=C][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][#Branch1][O][C@@H1][Ring2][Ring2][Ring2][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][=Branch1][Ring1][C@H1][Ring2][O][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-6/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126-,129-,130-/m1/s1
Topological polar surface area: 933.0
XLogP: 17.1