Structure Database (LMSD)

Common Name
Jambone G
Systematic Name
Synonyms
LM ID
LMPK13070039
Status
Active
Exact Mass
Calculate m/z
412.26136
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PQPVPXWLCQCEJM-HZJYTTRNSA-N
InChi (Click to copy)
InChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-24(29)26-23(28)18-21(27)19-25(26)30-22/h6-7,9-10,18-20,27-28H,2-5,8,11-17H2,1H3/b7-6-,10-9-
SMILES (Click to copy)
C(CCCCCC/C=C\C/C=C\CCCCC)C1OC2=CC(O)=CC(O)=C2C(=O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Syzygium jambos (#334483)
Magnoliopsida (#3398)
New Phloroglucinol Derivatives from the Fruit Tree Syzygium jambos and Their Cytotoxic and Antioxidant Activities.,
J Agric Food Chem, 2015
Pubmed ID: 26554667

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 2
Rotatable Bonds 14
Van der Waals Molecular Volume 428.52
Topological Polar Surface Area 70.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.07
Molar Refractivity 124.37

Admin

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