Structure Database (LMSD)

Common Name
Isovitexin 7-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12110285
Formula
C21H20O13S
Exact Mass
Calculate m/z
512.062467
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)
UAKAGPYTKCXGGC-VJXVFPJBSA-N
InChi (Click to copy)
InChI=1S/C21H20O13S/c22-7-14-17(25)19(27)20(28)21(33-14)16-13(34-35(29,30)31)6-12-15(18(16)26)10(24)5-11(32-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-28H,7H2,(H,29,30,31)/t14-,17-,19+,20-,21+/m1/s1
SMILES (Click to copy)
O(C1C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2C(=O)C=C(C3C=CC(O)=CC=3)OC=2C=1)S(=O)(O)=O

Other Databases

METABOLOMICS ID
FL3FAACSS002
PubChem CID
44257741

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 401.38
Topological Polar Surface Area 226.49
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.15
Molar Refractivity 118.70

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Created at
-
Updated at
7th Oct 2021