Structure Database (LMSD)

O HO OH HO O HO OH OH OH O O HO OH O
Common Name
Vitexin 4'-O-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110307
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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)
QOHHHKYTTMTIHI-DVWWQNIHSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-7-16-20(33)21(34)22(35)25(40-16)18-12(29)5-11(28)17-13(30)6-15(39-24(17)18)9-1-3-10(4-2-9)38-26-23(36)19(32)14(31)8-37-26/h1-6,14,16,19-23,25-29,31-36H,7-8H2/t14-,16-,19+,20-,21+,22-,23-,25+,26+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0022
PubChem CID
44257763

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 1.96
Molar Refractivity 137.54

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Created at
-
Updated at
15th Oct 2021