Alpha-d-kdo-(2->4)-alpha-d-kdo-(2->6)-lipid a 1-diphosphate

Structural Information

Molecular Formula

C₁₁₀H₂₀₃N₂O₄₂P₃

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1

InChIKey

FEIRMQZKCHCJCZ-OIPVZEHTSA-N

Compound name

(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Related CIDs

• CID 91666416