Molecule ID: 21579566

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]docosanamide

Description: The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-docosanoyl-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 docosanoic acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCC(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][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/C45H87NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(49)46-38(36-53-45-44(52)43(51)42(50)40(35-47)54-45)39(48)33-30-27-24-22-21-23-26-29-32-37(3)5-2/h30,33,37-40,42-45,47-48,50-52H,4-29,31-32,34-36H2,1-3H3,(H,46,49)/b33-30+/t37?,38-,39+,40+,42+,43-,44+,45+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 13.7