Structure Database (LMSD)

Common Name
Cuminone I
Systematic Name
Synonyms
LM ID
LMPK13070031
Status
Active
Exact Mass
Calculate m/z
424.297745
Formula
C28H40O3
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)
ZOXIBXOMKIOCBD-NQLNTKRDSA-N
InChi (Click to copy)
InChI=1S/C28H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-24-21-25(29)22(2)28(31)27(24)26(30)20-23/h7-8,10-11,20-21,29,31H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-
SMILES (Click to copy)
C(CCCCCC/C=C\C/C=C\CCCCC)C1CC2=CC(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 31
Rings 2
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 465.23
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.88
Molar Refractivity 129.98

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