Molecule ID: 134692080

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-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-4-hydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid

Description: The molecule is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo residue is truncated at C-7. 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(C)O)[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][Branch2][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][=C][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][S][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][Ring1][C][O][O][Ring1][S][C@H1][Ring2][Ring2][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][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/C65H117N3O24/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(77)68-43(44(75)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-85-62-56(81)55(80)58(48(38-71)87-62)89-63-57(82)60(92-65(64(83)84)35-45(76)51(66-41(3)73)46(36-69)91-65)59(49(39-72)88-63)90-61-52(67-42(4)74)54(79)53(78)47(37-70)86-61/h31,33,43-49,51-63,69-72,75-76,78-82H,5-30,32,34-40H2,1-4H3,(H,66,73)(H,67,74)(H,68,77)(H,83,84)/b33-31+/t43-,44+,45-,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,62+,63-,65-/m0/s1

Molecular Properties:
- Polar Surface Area: 421.0 Ų
- LogP: 6.8