Structure Database (LMSD)

Common Name
Albanin A
Systematic Name
Synonyms
LM ID
LMPK12110891
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KEIIIPKLVSSAEI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-10(2)3-5-14-19(25)18-16(24)8-12(22)9-17(18)26-20(14)13-6-4-11(21)7-15(13)23/h3-4,6-9,21-24H,5H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O)=CC(O)=CC=3)=C(C/C=C(\C)/C)C(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0037488
CHEBI ID
175545
METABOLOMICS ID
FL3FALNI0002
PubChem CID
5481961

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 313.76
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.69
Molar Refractivity 97.82

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Updated at
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