Structure Database (LMSD)

Common Name
Albanin E
Systematic Name
Synonyms
LM ID
LMPK12110894
Formula
Exact Mass
Calculate m/z
422.17294
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)
CNACUOPDTBOMCZ-VIZOYTHASA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O)=CC(O)=CC=3)=CC(=O)C=2C(O)=C1C/C=C(\C)/CC/C=C(\C)/C

Other Databases

HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.42
Molar Refractivity 120.81

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Updated at
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