Structure Database (LMSD)

Common Name
Calycopterin
Systematic Name
5,4'-Dihydroxy-3,6,7,8-tetramethoxyflavone
Synonyms
LM ID
LMPK12113311
Formula
C19H18O8
Exact Mass
Calculate m/z
374.10017
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)
PIUSRRUXGNYCSS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

HMDB ID
HMDB0137983
CHEBI ID
190878
METABOLOMICS ID
FL5FGANS0005
PubChem CID
10429470

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 316.68
Topological Polar Surface Area 107.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.81
Molar Refractivity 97.57

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Updated at
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