Molecule ID: 124079387

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

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

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][C]

InChI: InChI=1S/C46H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10,33,35,39-41,43-46,48-49,51-53H,3-7,9,11-32,34,36-38H2,1-2H3,(H,47,50)/b10-8-,35-33+/t39-,40+,41+,43+,44-,45+,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 13.6