Structure Database (LMSD)

Common Name
Cuminone I
Systematic Name
Synonyms
LM ID
LMPK13070031
Status
Active
Exact Mass
Calculate m/z
424.297745
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)
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

Admin

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