Molecule ID: 134692081

IUPAC Name: (2S,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid

Description: The molecule is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo N-acetyl group has been deacetylated. It derives from a ganglioside GM2 (18:0).

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N)[C@H](CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC

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

InChI: InChI=1S/C63H115N3O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(74)66-41(42(72)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-82-60-54(78)53(77)56(46(37-69)84-60)86-61-55(79)58(89-63(62(80)81)34-43(73)49(64)44(35-67)88-63)57(47(38-70)85-61)87-59-50(65-40(3)71)52(76)51(75)45(36-68)83-59/h30,32,41-47,49-61,67-70,72-73,75-79H,4-29,31,33-39,64H2,1-3H3,(H,65,71)(H,66,74)(H,80,81)/b32-30+/t41-,42+,43-,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,60+,61-,63-/m0/s1

Molecular Properties:
- Polar Surface Area: 418.0 Ų
- LogP: 4.3