Structure Database (LMSD)
Common Name
Thalassotalic acid A
Systematic Name
N-(decanoyl)-2,3-(Z)-dehydrotyrosine
Synonyms
LM ID
LMFA08020343
Formula
Exact Mass
Calculate m/z
333.194009
Sum Composition
Status
Curated
3D model of Thalassotalic acid A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
Org Lett, 2019
Pubmed ID:
31524403
String Representations
InChiKey (Click to copy)
LCWMLAAWWWWZBR-VKAVYKQESA-N
InChi (Click to copy)
InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h10-14,21H,2-9H2,1H3,(H,20,22)(H,23,24)/b17-14-
SMILES (Click to copy)
N(C(CCCCCCCCC)=O)/C(/C(=O)O)=C\C1=CC=C(C=C1)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
1
Rotatable Bonds
11
Van der Waals Molecular Volume
344.32
Topological Polar Surface Area
86.63
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.07
Molar Refractivity
94.47
Admin
Created at
16th Jun 2021
Updated at
16th Jun 2021