LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

Thalassotalic acid B

Systematic Name

N-(8-methyl-nonanoyl)-2,3-(Z)-dehydrotyrosine

Synonyms

LM ID

LMFA08020344

Formula

C₁₉H₂₇NO₄

Exact Mass

Calculate m/z

333.194009

Sum Composition

NA 19:6;O3

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

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

Pubmed ID: 31524403

DOI: 10.1021/acs.orglett.9b02710

String Representations

InChiKey (Click to copy)

SSNQNYQKPDUFGG-LGMDPLHJSA-N

InChi (Click to copy)

InChI=1S/C19H27NO4/c1-14(2)7-5-3-4-6-8-18(22)20-17(19(23)24)13-15-9-11-16(21)12-10-15/h9-14,21H,3-8H2,1-2H3,(H,20,22)(H,23,24)/b17-13-

SMILES (Click to copy)

N(C(CCCCCCC(C)C)=O)/C(/C(=O)O)=C\C1=CC=C(C=C1)O

Other Databases

PubChem CID

127050171

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 1

Aromatic Rings 1

Rotatable Bonds 10

Van der Waals Molecular Volume 344.32

Topological Polar Surface Area 86.63

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 5

logP 3.93

Molar Refractivity 94.40

Admin

Created at

16th Jun 2021

Updated at