Structure Database (LMSD)

Common Name
Brachyanone E
Systematic Name
Synonyms
LM ID
LMPK13070015
Status
Active
Exact Mass
Calculate m/z
418.30831
Formula
C26H42O4
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)
ZMZJCQYVUGTQEO-SREVYHEPSA-N
InChi (Click to copy)
InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-24(30-3)20-23(28)21(2)26(25)29/h6-7,20,28-29H,4-5,8-19H2,1-3H3/b7-6-
SMILES (Click to copy)
C1(O)=C(C)C(O)=CC(OC)=C1C(CCCCCCCCCCCC/C=C\CCC)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Syzygium oblatum (#1489816)
Magnoliopsida (#3398)
Acylphloroglucinol derivatives with ATP citrate lyase inhibitory activities from Syzygium oblatum Wall.,
Phytochemistry, 2021
Pubmed ID: 33887558

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 457.06
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.64
Molar Refractivity 124.84

Admin

Created at
17th Jun 2021
Updated at
17th Jun 2021