LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Lycocasuarinen acid E

Systematic Name

6S-hydroxy-2E,4E,8E,11E-tetradecatetraenoic acid

Synonyms

LM ID

LMFA01050597

Formula

C₁₄H₂₀O₃

Exact Mass

Calculate m/z

236.141245

Sum Composition

FA 14:4;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lycopodiastrum casuarinoides (#73626)

Lycopodiopsida (#1521260)

New unsaturated fatty acids from the aerial parts of Lycopodiastrum casuarinoides,
Phytochemistry Letts, 2021

DOI: 10.1016/j.phytol.2020.11.004

String Representations

InChiKey (Click to copy)

KCCZWBMGSUSPAS-WPZXCLMWSA-N

InChi (Click to copy)

InChI=1S/C14H20O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h3-4,6-9,11-13,15H,2,5,10H2,1H3,(H,16,17)/b4-3+,7-6+,11-8+,12-9+/t13-/m0/s1

SMILES (Click to copy)

C(/C=C/C=C/[C@@H](O)C/C=C/C/C=C/CC)(=O)O

Other Databases

PubChem CID

171120478

Calculated Physicochemical Properties

Heavy Atoms 17

Rings

Aromatic Rings

Rotatable Bonds 8

Van der Waals Molecular Volume 263.93

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 3.13

Molar Refractivity 70.24

Admin

Created at

2nd Oct 2021

Updated at