Structure Database (LMSD)

Common Name
Cuminone J
Systematic Name
Synonyms
LM ID
LMPK13070032
Status
Active
Exact Mass
Calculate m/z
424.26136
Formula
C27H36O4
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)
GLPOORBZPXLPFG-YSTUJMKBSA-N
InChi (Click to copy)
InChI=1S/C27H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-24(29)26-25(30)20-23(28)21(2)27(26)31-22/h4-5,7-8,10-11,19-20,28,30H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
SMILES (Click to copy)
C(CCCCCC/C=C\C/C=C\C/C=C\CC)C1OC2=C(C)C(O)=CC(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 31
Rings 2
Aromatic Rings 2
Rotatable Bonds 13
Van der Waals Molecular Volume 443.18
Topological Polar Surface Area 70.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.15
Molar Refractivity 129.01

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