Structure Database (LMSD)

Common Name
Methylliderone
Systematic Name
Synonyms
LM ID
LMPK12120438
Formula
Exact Mass
Calculate m/z
300.099775
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KXRUALBXWXRUTD-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3/b10-9+
SMILES (Click to copy)
C1(OC)C(=O)/C(=C(\OC)/C=C/C2C=CC=CC=2)/C(=O)C=1OC

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 289.87
Topological Polar Surface Area 61.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 2.26
Molar Refractivity 80.57

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Updated at
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