Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000003
Common Name-
Systematic NameN-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine
Synonyms-
Exact Mass
638.5598 (neutral)    Calculate m/z:
FormulaC38H74N2O5
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem Compound ID (CID)42607282
InChIKeyGSCCUVDKVJUMTG-HTIIIDOHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H74N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37(42)45-34(33-36(4
1)40-35(38(43)44)30-28-32-39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,
39H2,1-2H3,(H,40,41)(H,43,44)/t34?,35-/m0/s1
SMILESC(CCN)[C@](C(O)=O)([H])NC(CC(OC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCC)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
723.99Topological Polar
Surface Area
118.72Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP11.03Molar
Refractivity
189.87