Molecule ID: 121232723

IUPAC Name: N-[(2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tricosanamide

Description: The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-15-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphinganine and a tricosanoic acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCC(C)C

SELFIES: [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][C][Branch1][C][C][C]

InChI: InChI=1S/C46H91NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-42(50)47-39(37-54-46-45(53)44(52)43(51)41(36-48)55-46)40(49)34-31-28-25-22-20-21-24-27-30-33-38(2)3/h38-41,43-46,48-49,51-53H,4-37H2,1-3H3,(H,47,50)/t39-,40+,41+,43+,44-,45+,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 14.7