Structure Database (LMSD)

Common Name
Oblatone E
Systematic Name
Synonyms
LM ID
LMPK13070011
Status
Active
Exact Mass
Calculate m/z
404.29266
Formula
C25H40O4
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)
PQBSCZDULDOJMO-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)25-23(28)19-21(26)20-24(25)29-2/h9-10,19-20,26,28H,3-8,11-18H2,1-2H3/b10-9-
SMILES (Click to copy)
C1(O)=CC(O)=CC(OC)=C1C(=O)CCCCCCCC/C=C\CCCCCCC

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 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 439.76
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.33
Molar Refractivity 120.11

Admin

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