Molecule ID: 70680372

IUPAC Name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]pentacosanamide

Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d42:1). It derives from a 15-methylhexadecasphing-4-enine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(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][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][C][Branch1][C][C][C]

InChI: InChI=1S/C42H83NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-24-22-23-26-29-32-35-39(2)3/h33,36,39-41,44-45H,4-32,34-35,37-38H2,1-3H3,(H,43,46)/b36-33+/t40-,41+/m0/s1

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