Structure Database (LMSD)

Common Name
alpha-N-(3-(11,12-methylene)-octadecanoyloxy-hexadecanoyl)-L-ornithine
Systematic Name
(2S)-5-amino-2-(3-(11,12-methylene-octadecanoyloxy)-hexadecanamido) pentanoic acid
Synonyms
LM ID
LMFA08020243
Formula
C40H76N2O5
Exact Mass
Calculate m/z
664.575423
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhizobium tropici (#398)
Alphaproteobacteria (#28211)
Ornithine lipids and their structural modifications: from A to E and beyond.,
FEMS Microbiol Lett, 2012
Pubmed ID: 22724388

String Representations

InChiKey (Click to copy)
LCLDJNBUBVBTOM-ZVWHPUMQSA-N
InChi (Click to copy)
InChI=1S/C40H76N2O5/c1-3-5-7-9-10-11-12-13-16-19-23-28-36(33-38(43)42-37(40(45)46)29-25-31-41)47-39(44)30-24-20-17-14-15-18-22-27-35-32-34(35)26-21-8-6-4-2/h34-37H,3-33,41H2,1-2H3,(H,42,43)(H,45,46)/t34?,35?,36?,37-/m0/s1
SMILES (Click to copy)
OC(=O)[C@@H](NC(=O)CC(OC(=O)CCCCCCCCCC1CC1CCCCCC)CCCCCCCCCCCCC)CCCN

Other Databases

PubChem CID
171119218

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 1
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 746.23
Topological Polar Surface Area 118.72
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 11.27
Molar Refractivity 196.85

Admin

Created at
23rd Jul 2019
Updated at
20th Feb 2024