Structure Database (LMSD)

Systematic Name
9-Hydroxy-1-(2,4,6-trihydroxyphenyl)-6Z,10E,12Z,15Z-octadecatetraen-1-one
Synonyms
LM ID
LMPK13070047
Formula
C24H32O5
Exact Mass
Calculate m/z
400.224975
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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)
IOUZORJQGVEPBC-WYOMFYCUSA-N
InChi (Click to copy)
InChI=1S/C24H32O5/c1-2-3-4-5-6-8-11-14-19(25)15-12-9-7-10-13-16-21(27)24-22(28)17-20(26)18-23(24)29/h3-4,6,8-9,11-12,14,17-19,25-26,28-29H,2,5,7,10,13,15-16H2,1H3/b4-3-,8-6-,12-9-,14-11+
SMILES (Click to copy)
C(CCCC/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)C1=C(O)C=C(O)C=C1O

Other Databases

PubChem CID
139585153

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 423.33
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.61
Molar Refractivity 116.84

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