Molecule ID: 121232720

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]tetracosanamide

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

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(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][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/C47H91NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(51)48-40(38-55-47-46(54)45(53)44(52)42(37-49)56-47)41(50)35-32-29-26-24-23-25-28-31-34-39(3)5-2/h32,35,39-42,44-47,49-50,52-54H,4-31,33-34,36-38H2,1-3H3,(H,48,51)/b35-32+/t39?,40-,41+,42+,44+,45-,46+,47+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 14.8