LIPID MAPS

Structure Database (LMSD)

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Systematic Name

1-(2,4,6-Trihydroxyphenyl)-6Z,9Z,12Z,15Z-octadecatetraen-1-one

Synonyms

LM ID

LMPK13070051

Formula

C₂₄H₃₂O₄

Exact Mass

Calculate m/z

384.23006

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

JPYHHZQJCSQRJY-LTKCOYKYSA-N

InChi (Click to copy)

InChI=1S/C24H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-22(27)18-20(25)19-23(24)28/h3-4,6-7,9-10,12-13,18-19,25,27-28H,2,5,8,11,14-17H2,1H3/b4-3-,7-6-,10-9-,13-12-

SMILES (Click to copy)

C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)C1=C(O)C=C(O)C=C1O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Cystophora monilifera (#698722)

Phaeophyceae (#2870)

HPLC-NMR and HPLC-MS investigation of antimicrobial constituents in Cystophora monilifera and Cystophora subfarcinata.,
Phytochemistry, 2015

Pubmed ID: 26093325

Other Databases

PubChem CID

23427027

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 1

Aromatic Rings 1

Rotatable Bonds 13

Van der Waals Molecular Volume 414.54

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.35

Molar Refractivity 114.94

Admin

Created at

14th Sep 2021

Updated at