Structure Database (LMSD)

Systematic Name
N-3-hydroxy-13-methyl-hexadecanoyl glycyl-L-serine
Synonyms
  • lipid 430
LM ID
LMFA08020283
Formula
C22H42N2O6
Exact Mass
Calculate m/z
430.304288
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Porphyromonas gingivalis (#837)
Bacteroidia (#200643)
Serine lipids of Porphyromonas gingivalis are human and mouse Toll-like receptor 2 ligands.,
Infect Immun, 2013
Pubmed ID: 23836823

String Representations

InChiKey (Click to copy)
VCTUHENJCLPYPI-GGYWPGCISA-N
InChi (Click to copy)
InChI=1S/C22H42N2O6/c1-17(2)12-10-8-6-4-3-5-7-9-11-13-18(26)14-20(27)23-15-21(28)24-19(16-25)22(29)30/h17-19,25-26H,3-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)/t18?,19-/m0/s1
SMILES (Click to copy)
N([C@H](C(O)=O)CO)C(CNC(CC(O)CCCCCCCCCCCC(C)C)=O)=O

Other Databases

PubChem CID
171037423

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 455.98
Topological Polar Surface Area 135.96
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 117.91

Admin

Created at
16th Sep 2020
Updated at
16th Sep 2020