Molecule ID: 71581031

IUPAC Name: 2-[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethyl [(2R)-2,3-dihexadecoxypropyl] hydrogen phosphate

Description: The molecule is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched nonasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.

SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O)OCCCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][#C][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][O][Branch2][O][C@@H1][O][C@H1][Branch2][=Branch1][Ring1][C][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][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][C][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][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Ring2][#Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][=N][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch2][O][N][=C][Branch1][C][C][O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C99H180N5O51P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-135-47-54(136-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)48-139-156(133,134)138-38-35-100-91-64(101-50(3)113)73(122)84(59(43-109)140-91)149-92-65(102-51(4)114)74(123)87(62(46-112)145-92)152-97-83(132)88(153-99-90(80(129)71(120)58(42-108)144-99)155-94-67(104-53(6)116)76(125)86(61(45-111)147-94)151-96-82(131)78(127)69(118)56(40-106)142-96)72(121)63(148-97)49-137-98-89(79(128)70(119)57(41-107)143-98)154-93-66(103-52(5)115)75(124)85(60(44-110)146-93)150-95-81(130)77(126)68(117)55(39-105)141-95/h54-100,105-112,117-132H,7-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,133,134)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83+,84-,85-,86-,87-,88+,89+,90+,91?,92+,93+,94+,95+,96+,97+,98+,99-/m1/s1

Molecular Properties:
- Polar Surface Area: 845.0 Ų
- LogP: -6.1