Molecule ID: 124079384

IUPAC Name: N-[(2S,3R,4E,14Z)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,14-dien-2-yl]henicosanamide

Description: The molecule is a galactosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a henicosanoic acid and a sphinga-4E,14Z-dienine.

SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCC

SELFIES: [C][C][C][/C][=C][\C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C45H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(49)46-38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)39(48)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h8,10,32,34,38-40,42-45,47-48,50-52H,3-7,9,11-31,33,35-37H2,1-2H3,(H,46,49)/b10-8-,34-32+/t38-,39+,40+,42-,43-,44+,45+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 13.0