Structure Database (LMSD)

OH HO OH O O
Common Name
(+)-Cuminone B
Systematic Name
Synonyms
LM ID
LMPK13070021
Formula
C26H40O5
Exact Mass
Calculate m/z
432.287575
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenylmethanes, acylphloroglucinols and benzophenones [PK1307]

String Representations

InChiKey (Click to copy)
ZNDXWRKVZILILL-WUEUAWJUSA-N
InChi (Click to copy)
InChI=1S/C26H40O5/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/h8-9,11-12,28-29,31H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-/t26-/m1/s1
SMILES (Click to copy)
C(C(=O)C1C(=O)[C@@](O)(C)C(O)=C(C)C=1O)CCCCCC/C=C\C/C=C\CCCCC

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

Other Databases

PubChem CID
171118675

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 474.11
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.63
Molar Refractivity 125.49

Admin

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