Molecule ID: 121232721

IUPAC Name: N-[(E,2S,3R)-3-hydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]pentacosanamide

Description: The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-pentacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCC(C)CC

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

InChI: InChI=1S/C48H93NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(52)49-41(39-56-48-47(55)46(54)45(53)43(38-50)57-48)42(51)36-33-30-27-25-24-26-29-32-35-40(3)5-2/h33,36,40-43,45-48,50-51,53-55H,4-32,34-35,37-39H2,1-3H3,(H,49,52)/b36-33+/t40?,41-,42+,43+,45+,46-,47+,48+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 15.3