PDB Chemical Component LIL

Ideal Model

Chemical Description

Name 2-TRIDECANOYLOXY-PENTADECANOIC ACID
Formula C28 H54 O4
Formal charge 0
Molecular weight 454.726 g/mol
Component type NON-POLYMER

Chemical features

Atom count 86
Chiral atom count 1
Chiral atoms C3E
Observed leaving atoms O3E
Bond count 85
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (3S)-3-(tridecanoyloxy)pentadecanoic acid
Systematic name (OpenEye OEToolkits) (3S)-3-tridecanoyloxypentadecanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) CCCCCCCCCCCC[C@@H](CC(O)=O)OC(=O)CCCCCCCCCCCC
SMILES (CACTVS) CCCCCCCCCCCC[CH](CC(O)=O)OC(=O)CCCCCCCCCCCC
Stereo SMILES (OpenEye) CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC
InChI descriptor InChI=1/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1/f/h29H
InChIKey descriptor WLKQLKMXKFGMQI-UTXKRUAHDY

Status Information

Last modified 2008-10-14
Created 1999-10-01
Release status REL
Model PDB code 1FCP
Processing site RCSB