Structure Database (LMSD)

Systematic Name
9-Hydroxy-1-(2,6-dyihydroxy-4-methoxyphenyl)-6Z,10E,12Z,15Z-octadecatetraen-1-one
Synonyms
LM ID
LMPK13070048
Status
Active
Exact Mass
Calculate m/z
414.240625
Formula
C25H34O5
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenylmethanes, acylphloroglucinols and benzophenones [PK1307]

String Representations

InChiKey (Click to copy)
FLGZWLPCEMIJMW-DEQZWHKXSA-N
InChi (Click to copy)
InChI=1S/C25H34O5/c1-3-4-5-6-7-9-12-15-20(26)16-13-10-8-11-14-17-22(27)25-23(28)18-21(30-2)19-24(25)29/h4-5,7,9-10,12-13,15,18-20,26,28-29H,3,6,8,11,14,16-17H2,1-2H3/b5-4-,9-7-,13-10-,15-12+
SMILES (Click to copy)
C(CCCC/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)C1=C(O)C=C(OC)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

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 440.63
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.91
Molar Refractivity 121.73

Admin

Created at
14th Sep 2021
Updated at
14th Sep 2021