Structure Database (LMSD)

Common Name
Thalassotalic acid C
Systematic Name
N-(nonanoyl)-2,3-(Z)-dehydrotyrosine
Synonyms
LM ID
LMFA08020345
Formula
C18H25NO4
Exact Mass
Calculate m/z
319.178359
Sum Composition
NA 18:6;O3
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)
AHZLBFGDTXIKKL-SSZFMOIBSA-N
InChi (Click to copy)
InChI=1S/C18H25NO4/c1-2-3-4-5-6-7-8-17(21)19-16(18(22)23)13-14-9-11-15(20)12-10-14/h9-13,20H,2-8H2,1H3,(H,19,21)(H,22,23)/b16-13-
SMILES (Click to copy)
N(C(CCCCCCCC)=O)/C(/C(=O)O)=C\C1=CC=C(C=C1)O

Other Databases

PubChem CID
127051306

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 1
Rotatable Bonds 10
Van der Waals Molecular Volume 327.02
Topological Polar Surface Area 86.63
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.68
Molar Refractivity 89.86

Admin

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