LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

16-keto-16-B1-PhytoP

Systematic Name

(E)-8-(5-oxo-2-(3-oxopent-1-en-1-yl)cyclopent-1-en-1-yl)octanoic acid

Synonyms

LM ID

LMFA02030082

Formula

C₁₈H₂₆O₄

Exact Mass

Calculate m/z

306.18311

Sum Composition

FA 18:5;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View spectra on LIPID MAPS Standard Spectra DB

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Oxylipin standard

String Representations

InChiKey (Click to copy)

KPWZUIKRIDBRAR-ZRDIBKRKSA-N

InChi (Click to copy)

InChI=1S/C18H26O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12H,2-9,11,13H2,1H3,(H,21,22)/b12-10+

SMILES (Click to copy)

C(C1C(=O)CCC=1/C=C/C(=O)CC)CCCCCCC(=O)O

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 1

Aromatic Rings

Rotatable Bonds 11

Van der Waals Molecular Volume 329.56

Topological Polar Surface Area 71.44

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 4.00

Molar Refractivity 85.66

Admin

Created at

14th May 2025

Updated at