Structure Database (LMSD)

Common Name
Aliarin
Systematic Name
Synonyms
LM ID
LMPK12112854
Formula
Exact Mass
Calculate m/z
416.14712
Status
Curated


Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AMAMGOYSZHKBTQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O8/c1-22(2,27)8-7-11-9-12(5-6-13(11)23)19-21(29-4)18(26)16-15(30-19)10-14(24)20(28-3)17(16)25/h5-6,9-10,23-25,27H,7-8H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(CCC(O)(C)C)C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 368.58
Topological Polar Surface Area 129.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.48
Molar Refractivity 111.26

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Created at
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Updated at
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