Structure Database (LMSD)

Common Name
Cuminone K
Systematic Name
Synonyms
LM ID
LMPK13070033
Status
Active
Exact Mass
Calculate m/z
438.27701
Formula
C28H38O4
Show lipids differing only in stereochemistry/bond geometry
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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)
FYDWMDBDVFBVJY-KFGXGMAESA-N
InChi (Click to copy)
InChI=1S/C28H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h5-6,8-9,11-12,20,30-31H,4,7,10,13-19H2,1-3H3/b6-5+,9-8-,12-11-
SMILES (Click to copy)
C(CCCCCC/C=C\C/C=C\C/C=C/CC)C1OC2=C(C)C(O)=C(C)C(O)=C2C(=O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Syzygium cumini (#260142)
Magnoliopsida (#3398)
Phloroglucinol-derived lipids from the leaves of Syzygium cumini and their neuroprotective activities.,
Fitoterapia, 2021
Pubmed ID: 34147547

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 2
Aromatic Rings 2
Rotatable Bonds 13
Van der Waals Molecular Volume 460.48
Topological Polar Surface Area 70.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.46
Molar Refractivity 133.75

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Created at
7th Sep 2021
Updated at
7th Sep 2021