Structure Database (LMSD)

Common Name
Stieleriacine E
Systematic Name
N-(octadecanoyl)-O-methyl-2,3-(Z)-dehydrotyrosine
Synonyms
  • N-stearoyl-O-methyl-dehydrotyrosine
LM ID
LMFA08020337
Formula
C28H45NO4
Exact Mass
Calculate m/z
459.334859
Sum Composition
NA 28:6;O3
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
Stieleria neptunia (#2527979)
Planctomycetia (#203683)
An Ichip-Domesticated Sponge Bacterium Produces an N-Acyltyrosine Bearing an α-Methyl Substituent.,
Org Lett, 2019
Pubmed ID: 31524403

String Representations

InChiKey (Click to copy)
KAHDAULQQJUDPU-RWEWTDSWSA-N
InChi (Click to copy)
InChI=1S/C28H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)29-26(28(31)32)23-24-19-21-25(33-2)22-20-24/h19-23H,3-18H2,1-2H3,(H,29,30)(H,31,32)/b26-23-
SMILES (Click to copy)
N(C(=O)CCCCCCCCCCCCCCCCC)/C(/C(=O)O)=C\C1=CC=C(OC)C=C1

Other Databases

PubChem CID
169492167

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 1
Aromatic Rings 1
Rotatable Bonds 20
Van der Waals Molecular Volume 500.02
Topological Polar Surface Area 75.63
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 7.50
Molar Refractivity 136.30

Admin

Created at
15th Jun 2021
Updated at
15th Jun 2021