Structure Database (LMSD)

OH O OH OH O
Systematic Name
9-Hydroxy-1-(2,6-dyihydroxy-4-methoxyphenyl)-6Z,10E,12Z,15Z-octadecatetraen-1-one
Synonyms
LM ID
LMPK13070048
Formula
C25H34O5
Exact Mass
Calculate m/z
414.240625
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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

Other Databases

PubChem CID
171118661

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