Molecule ID: 46173394

IUPAC Name: (2R,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonatooxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonatooxyoxan-2-yl]methoxy]-4-phosphonatooxyoxane-2-carboxylate

Description: The molecule is the lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3. It derives from a (KDO)-lipid IVA(5-).

SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@H](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](OP(=O)([O-])[O-])[C@@H](O)[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@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][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][=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][Ring2][=Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring1][C@H1][Ring2][#Branch1][N][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

InChI: InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1

Molecular Properties:
- Polar Surface Area: 576.0 Ų
- LogP: 11.6