Structure Database (LMSD)

Common Name
(+)-Cuminone F
Systematic Name
Synonyms
LM ID
LMPK13070028
Status
Active
Exact Mass
Calculate m/z
408.287575
Formula
C24H40O5
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)
MSFPCUCFNQTDRR-XMMPIXPASA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)20-21(26)18(2)22(27)24(3,29)23(20)28/h26-27,29H,4-17H2,1-3H3/t24-/m1/s1
SMILES (Click to copy)
C(C(=O)C1C(=O)[C@@](O)(C)C(O)=C(C)C=1O)CCCCCCCCCCCCCC

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 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 444.79
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.30
Molar Refractivity 116.45

Admin

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