Structure Database (LMSD)

OH OH HO HO O OH OH O OH O O
Common Name
evolvuside B
Systematic Name
7,3',4',5'-Tetrahydroxyflavone 7-glucoside
Synonyms
LM ID
LMPK12110050
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
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)
GOOORDFPBKMNLH-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10-11(23)6-14(31-15(10)5-9)8-3-12(24)17(26)13(25)4-8/h1-6,16,18-22,24-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=C(O)C=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
FL3F1GGS0002
PubChem CID
44257579

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 192.35
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.37
Molar Refractivity 110.47

Admin

Created at
-
Updated at
20th Sep 2021