Structure Database (LMSD)

O O N H O HO
Common Name
N-palmitoyl alpha,O-dimethyl tyrosine
Systematic Name
N-hexadecanoyl-α,O-dimethyl-L-tyrosine
Synonyms
LM ID
LMFA08020316
Formula
C27H45NO4
Exact Mass
Calculate m/z
447.334859
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amino acids [FA0805]

String Representations

InChiKey (Click to copy)
PDVOGCLXKASLHC-MHZLTWQESA-N
InChi (Click to copy)
InChI=1S/C27H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)28-27(2,26(30)31)22-23-18-20-24(32-3)21-19-23/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31)/t27-/m0/s1
SMILES (Click to copy)
C1(C=CC(OC)=CC=1)C[C@](C)(NC(CCCCCCCCCCCCCCC)=O)C(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Alteromonas sp. RKMC-009 (#2267264)
Gammaproteobacteria (#1236)
An Ichip-Domesticated Sponge Bacterium Produces an N-Acyltyrosine Bearing an α-Methyl Substituent.,
Org Lett, 2019
Pubmed ID: 31524403

Other Databases

PubChem CID
146683250

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 485.36
Topological Polar Surface Area 75.63
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.96
Molar Refractivity 131.71

Admin

Created at
26th Feb 2021
Updated at
19th Feb 2024