Molecule ID: 70788994

IUPAC Name: [(2S,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

Description: The molecule is a D-galactosyl-N-acylsphingosine having sulfo groups at the 3- and 6-positions on the galactose ring and lauroyl (dodecanoyl) as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)N=C(O)CCCCCCCCCCC

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

InChI: InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 252.0 Ų
- LogP: 7.8