Structure Database (LMSD)

Common Name
(+)-Cuminone C
Systematic Name
Synonyms
LM ID
LMPK13070023
Status
Active
Exact Mass
Calculate m/z
430.271925
Formula
C26H38O5
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)
YJSUQPIYADONQI-OFIPGTELSA-N
InChi (Click to copy)
InChI=1S/C26H38O5/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/h5-6,8-9,11-12,28-29,31H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-/t26-/m1/s1
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)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 14
Van der Waals Molecular Volume 471.47
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.41
Molar Refractivity 125.40

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