Structure Database (LMSD)

Common Name
Thalassotalamide A
Systematic Name
N-(decanoyl)-2,3-(Z)-dehydrotyrosinamide
Synonyms
LM ID
LMFA08020346
Formula
C19H28N2O3
Exact Mass
Calculate m/z
332.209993
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Thalassotalea sp. PP2-459 (#1742724)
Gammaproteobacteria (#1236)
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)
MRBDSURQNNFNPJ-VKAVYKQESA-N
InChi (Click to copy)
InChI=1S/C19H28N2O3/c1-2-3-4-5-6-7-8-9-18(23)21-17(19(20)24)14-15-10-12-16(22)13-11-15/h10-14,22H,2-9H2,1H3,(H2,20,24)(H,21,23)/b17-14-
SMILES (Click to copy)
N(C(=O)CCCCCCCCC)/C(/C(=O)N)=C\C1=CC=C(C=C1)O

Other Databases

PubChem CID
127050172

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 346.53
Topological Polar Surface Area 92.42
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.48
Molar Refractivity 96.03

Admin

Created at
16th Jun 2021
Updated at
16th Jun 2021