Structure Database (LMSD)

Common Name
Pratensin B
Systematic Name
Synonyms
LM ID
LMPK12113304
Formula
C23H24O9
Exact Mass
Calculate m/z
444.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
HGOSLBASTAAYFT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H24O9/c1-6-11(2)23(27)32-22-18-14(16(26)20(29-4)21(22)30-5)15(25)19(28-3)17(31-18)12-7-9-13(24)10-8-12/h7-11,24,26H,6H2,1-5H3
SMILES (Click to copy)
C1(OC)=C(OC(=O)C(C)CC)C2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

References

Taxonomy Information

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

Other Databases

CHEBI ID
168318
METABOLOMICS ID
FL5FGANI0001
PubChem CID
15736236

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 392.03
Topological Polar Surface Area 124.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 4.75
Molar Refractivity 116.10

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Updated at
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