Structure Database (LMSD)

Common Name
alpha-N-(3-hydroxyoctadecanoyl)-L-ornithine
Systematic Name
(2S)-5-amino-2-(3-hydroxyoctadecanamido)pentanoic acid
Synonyms
LM ID
LMFA08020225
Formula
C23H46N2O4
Exact Mass
Calculate m/z
414.345758
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]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acidithiobacillus thiooxidans (#930)
Acidithiobacillia (#1807140)
Amino acid-containing membrane lipids in bacteria.,
Prog Lipid Res, 2010
Pubmed ID: 19703488

String Representations

InChiKey (Click to copy)
IBTDVGGSPBGMJZ-BPGUCPLFSA-N
InChi (Click to copy)
InChI=1S/C23H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(26)19-22(27)25-21(23(28)29)17-15-18-24/h20-21,26H,2-19,24H2,1H3,(H,25,27)(H,28,29)/t20?,21-/m1/s1
SMILES (Click to copy)
OC([C@H](NC(CC(O)CCCCCCCCCCCCCCC)=O)CCCN)=O

Other Databases

CHEBI ID
187461
PubChem CID
138454221

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 458.34
Topological Polar Surface Area 112.65
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.38
Molar Refractivity 120.30

Admin

Created at
-
Updated at
8th Apr 2021