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
No other lipid differing only in stereochemistry/bond geometry found
3D model of alpha-N-(3-(11,12-methylene)-octadecanoyloxy-octadecanoyl)-L-ornithine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
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
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