Structure Database (LMSD)

Common Name
Sophoraflavone A
Systematic Name
Synonyms
LM ID
LMPK12110023
Formula
C27H30O13
Exact Mass
Calculate m/z
562.168645
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)
QWQINSCQRIBWBV-VEWXVMPQSA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c1-10-19(32)21(34)23(36)27(37-10)40-26-22(35)20(33)17(9-28)39-25(26)18-14(30)7-6-13-15(31)8-16(38-24(13)18)11-2-4-12(29)5-3-11/h2-8,10,17,19-23,25-30,32-36H,9H2,1H3/t10-,17+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3F1ACS0002
PubChem CID
184512

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 474.31
Topological Polar Surface Area 223.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 3.00
Molar Refractivity 140.40

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Created at
-
Updated at
28th Nov 2021