LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMPK13070052

Formula

C₂₅H₃₄O₄

Exact Mass

Calculate m/z

398.24571

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

ZVJQMVACQOETOP-GJDCDIHCSA-N

InChi (Click to copy)

InChI=1S/C25H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-23(27)19-21(29-2)20-24(25)28/h4-5,7-8,10-11,13-14,19-20,27-28H,3,6,9,12,15-18H2,1-2H3/b5-4-,8-7-,11-10-,14-13-

SMILES (Click to copy)

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

Other Databases

PubChem CID

23426967

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 1

Aromatic Rings 1

Rotatable Bonds 14

Van der Waals Molecular Volume 431.84

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 6.65

Molar Refractivity 119.82

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Created at

14th Sep 2021

Updated at