Structure Database (LMSD)

Common Name
(-)-Cuminone A
Systematic Name
Synonyms
LM ID
LMPK13070020
Status
Active
Exact Mass
Calculate m/z
434.303225
Formula
C26H42O5
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)
YPIGISGETKKCCS-PAUWSZDUSA-N
InChi (Click to copy)
InChI=1S/C26H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27)22-23(28)20(2)24(29)26(3,31)25(22)30/h7-8,28-29,31H,4-6,9-19H2,1-3H3/b8-7-/t26-/m0/s1
SMILES (Click to copy)
C(CCCCCCCCCCC/C=C\CCCC)(=O)C1C(=O)[C@](O)(C)C(O)=C(C)C=1O

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 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 476.75
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.86
Molar Refractivity 125.59

Admin

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