Structure Database (LMSD)

Common Name
Cuminone G
Systematic Name
Synonyms
LM ID
LMPK13070029
Status
Active
Exact Mass
Calculate m/z
402.27701
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
YHAWQXOYNXPJPY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-22(27)24-23(28)18-21(26)19(2)25(24)29-20/h17-18,26,28H,3-16H2,1-2H3
SMILES (Click to copy)
C1(C)=C(O)C=C(O)C2C(=O)C=C(CCCCCCCCCCCCCCC)OC1=2

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 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 14
Van der Waals Molecular Volume 416.50
Topological Polar Surface Area 70.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.05
Molar Refractivity 120.06

Admin

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