Structure Database (LMSD)

Common Name
alpha-N-(3-(3-hydroxy-11,12-methylene-octadecanoyloxy)-hexadecanoyl)-L-ornithine
Systematic Name
(2S)-5-amino-2-(3-(3-hydroxy-11,12-methylene-octadecanoyloxy) hexadecanamido) pentanoic acid
Synonyms
LM ID
LMFA08020244
Formula
C40H76N2O6
Exact Mass
Calculate m/z
680.570338
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
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)
NKGSAZLONXGXQJ-MPRLHPDLSA-N
InChi (Click to copy)
InChI=1S/C40H76N2O6/c1-3-5-7-9-10-11-12-13-14-18-22-27-36(32-38(44)42-37(40(46)47)28-23-29-41)48-39(45)31-35(43)26-21-17-15-16-20-25-34-30-33(34)24-19-8-6-4-2/h33-37,43H,3-32,41H2,1-2H3,(H,42,44)(H,46,47)/t33?,34?,35?,36?,37-/m0/s1
SMILES (Click to copy)
OC(=O)[C@@H](NC(=O)CC(OC(=O)CC(O)CCCCCCCC1CC1CCCCCC)CCCCCCCCCCCCC)CCCN

Other Databases

PubChem CID
171119219

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 1
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 755.02
Topological Polar Surface Area 138.95
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 10.53
Molar Refractivity 198.75

Admin

Created at
23rd Jul 2019
Updated at
22nd Aug 2019