Structure Database (LMSD)

Common Name
alpha-N-(3-(11,12-methylene)-octadecanoyloxy-octadecanoyl)-L-ornithine
Systematic Name
(2S)-5-amino-2-(3-(11,12-methylene)-octadecanoyloxy-octadecanamido)pentanoic acid
Synonyms
LM ID
LMFA08020228
Formula
C42H80N2O5
Exact Mass
Calculate m/z
692.606723
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Amino fatty acids [FA0110]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acidithiobacillus thiooxidans (#930)
Acidithiobacillia (#1807140)
The structure of an ornithine-containing lipid from Thiobacillus thiooxidans.,
J Biol Chem, 1972
Pubmed ID: 4552922

String Representations

InChiKey (Click to copy)
YOIMOXDAXKEVFE-SMPQUUMESA-N
InChi (Click to copy)
InChI=1S/C42H80N2O5/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-30-38(35-40(45)44-39(42(47)48)31-27-33-43)49-41(46)32-26-22-19-16-17-20-24-29-37-34-36(37)28-23-8-6-4-2/h36-39H,3-35,43H2,1-2H3,(H,44,45)(H,47,48)/t36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
OC([C@H](NC(CC(OC(CCCCCCCCCC1CC1CCCCCC)=O)CCCCCCCCCCCCCCC)=O)CCCN)=O

Other Databases

PubChem CID
138454224

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 780.83
Topological Polar Surface Area 118.72
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 12.05
Molar Refractivity 206.09

Admin

Created at
-
Updated at
22nd Aug 2019