LIPID MAPS

Structure Database (LMSD)

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Common Name

Massilin A

Systematic Name

6-hydroxy-9E-hexadecen-11,13,15-triynoic acid

Synonyms

LM ID

LMFA01050606

Formula

C₁₆H₁₈O₃

Exact Mass

Calculate m/z

258.125595

Sum Composition

FA 16:7;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Massilia sp. YMA4 (#1593482)

Betaproteobacteria (#28216)

Integrated omics approach to unveil antifungal bacterial polyynes as acetyl-CoA acetyltransferase inhibitors.,
Commun Biol, 2022

Pubmed ID: 35551233

String Representations

InChiKey (Click to copy)

DPJXRIKIGZSRFS-BQYQJAHWSA-N

InChi (Click to copy)

InChI=1S/C16H18O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h1,7-8,15,17H,9-14H2,(H,18,19)/b8-7+

SMILES (Click to copy)

C(CCCCC(O)CC/C=C/C#CC#CC#C)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 19

Rings 0

Aromatic Rings 0

Rotatable Bonds 8

Van der Waals Molecular Volume 290.61

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 2.26

Molar Refractivity 75.38

Admin

Created at

16th Feb 2024

Updated at