Molecule ID: 118797953

IUPAC Name: N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]pentacosanamide

Description: The molecule is a ceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d42:1). It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[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][Branch1][Ring1][C][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/C42H83NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h33,36,39-41,44-45H,4-32,34-35,37-38H2,1-3H3,(H,43,46)/b36-33+/t39?,40-,41+/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 16.9