Structure Database (LMSD)

OH OH HO HO O HO O OH O O
Systematic Name
5,7,2'-Trihydroxyflavanone 7-glucoside
Synonyms
LM ID
LMPK12140108
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
WXANVFPYSSGKNA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-9-5-12(24)17-13(25)7-14(30-15(17)6-9)10-3-1-2-4-11(10)23/h1-6,14,16,18-24,26-28H,7-8H2
SMILES (Click to copy)
C1C(OC2OC(CO)C(O)C(O)C2O)=CC2OC(C3C(O)=CC=CC=3)CC(=O)C=2C=1O

References

Taxonomy Information

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

Other Databases

CHEBI ID
187041
METABOLOMICS ID
FL2FA8GS0003
PubChem CID
42607843

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 370.04
Topological Polar Surface Area 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.70
Molar Refractivity 105.98

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Updated at
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