Structure Database (LMSD)

Common Name
Oblatone C
Systematic Name
Synonyms
LM ID
LMPK13070009
Status
Active
Exact Mass
Calculate m/z
418.271925
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)
MPYPBTNDJDNXSI-DTQAZKPQSA-N
InChi (Click to copy)
InChI=1S/C25H38O5/c1-3-15-20(26)16-13-11-9-7-5-4-6-8-10-12-14-17-22(28)25-23(29)18-21(27)19-24(25)30-2/h13,16,18-19,27,29H,3-12,14-15,17H2,1-2H3/b16-13+
SMILES (Click to copy)
C1(O)=CC(O)=CC(OC)=C1C(=O)CCCCCCCCCCC/C=C/C(=O)CCC

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 445.91
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.51
Molar Refractivity 120.50

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