Structure Database (LMSD)

Common Name
Isovitexin 6''-O-acetyl
Systematic Name
Synonyms
LM ID
LMPK12110274
Formula
C23H22O11
Exact Mass
Calculate m/z
474.116215
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)
FNDIFZKJJZQTQL-QJLVSEQISA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-9(24)32-8-16-19(28)21(30)22(31)23(34-16)18-13(27)7-15-17(20(18)29)12(26)6-14(33-15)10-2-4-11(25)5-3-10/h2-7,16,19,21-23,25,27-31H,8H2,1H3/t16-,19-,21+,22-,23+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAACS0084
PubChem CID
91895464

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.25
Topological Polar Surface Area 189.19
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.99
Molar Refractivity 117.83

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Created at
-
Updated at
7th Oct 2021