Structure Database (LMSD)

Common Name
Thalassotalamide B
Systematic Name
N-(8-methyl-nonanoyl)-2,3-(Z)-dehydrotyrosinamide
Synonyms
LM ID
LMFA08020347
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)
UTRSSLHZNOOERQ-LGMDPLHJSA-N
InChi (Click to copy)
InChI=1S/C19H28N2O3/c1-14(2)7-5-3-4-6-8-18(23)21-17(19(20)24)13-15-9-11-16(22)12-10-15/h9-14,22H,3-8H2,1-2H3,(H2,20,24)(H,21,23)/b17-13-
SMILES (Click to copy)
N(C(CCCCCCC(C)C)=O)/C(/C(=O)N)=C\C1=CC=C(C=C1)O

Other Databases

PubChem CID
127049818

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 346.53
Topological Polar Surface Area 92.42
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.33
Molar Refractivity 95.96

Admin

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