Molecule ID: 71627176

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

Description: The molecule is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is AOPE and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It has a role as a neoglycolipid probe. It derives from an AOPE.

SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN=C(O)CONC1O[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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](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](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)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][Branch1][C][O][C][O][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][#Branch2][=N][O][C@@H1][O][C@H1][Branch2][Branch1][#C][C][O][C@H1][O][C@H1][Branch2][Ring1][=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][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][S][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][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][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][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][=Branch1][N][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][#Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch2][C][O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C93H171N2O53P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-127-42-47(128-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-133-149(125,126)132-34-31-94-57(103)46-131-95-85-72(118)70(116)79(53(40-101)134-85)143-90-76(122)71(117)80(54(41-102)140-90)144-91-78(124)82(146-92-84(69(115)62(108)51(38-99)138-92)148-93-83(68(114)61(107)52(39-100)139-93)147-89-75(121)67(113)60(106)50(37-98)137-89)64(110)56(142-91)45-130-87-77(123)81(145-88-74(120)66(112)59(105)49(36-97)136-88)63(109)55(141-87)44-129-86-73(119)65(111)58(104)48(35-96)135-86/h47-56,58-93,95-102,104-124H,3-46H2,1-2H3,(H,94,103)(H,125,126)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,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-/m1/s1

Molecular Properties:
- Polar Surface Area: 848.0 Ų
- LogP: -5.6