Structure Database (LMSD)

Common Name
Vitexin 2''-O-(2'''-methylbutyryl)
Systematic Name
Synonyms
LM ID
LMPK12110276
Formula
C26H28O11
Exact Mass
Calculate m/z
516.163165
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)
WEAUPFXXCUHVAE-CEQOHUSQSA-N
InChi (Click to copy)
InChI=1S/C26H28O11/c1-3-11(2)26(34)37-25-22(33)21(32)18(10-27)36-24(25)20-15(30)8-14(29)19-16(31)9-17(35-23(19)20)12-4-6-13(28)7-5-12/h4-9,11,18,21-22,24-25,27-30,32-33H,3,10H2,1-2H3/t11?,18-,21-,22+,24+,25-/m1/s1
SMILES (Click to copy)
O=C(C(CC)C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C=C(O)C2C(=O)C=C(C3C=CC(O)=CC=3)OC=21

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAACS0086
PubChem CID
21578036

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 449.15
Topological Polar Surface Area 189.19
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 4.02
Molar Refractivity 131.61

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Created at
-
Updated at
15th Oct 2021