Structure Database (LMSD)

Common Name
Vitexin 2''-O-gallate
Systematic Name
Synonyms
LM ID
LMPK12110277
Formula
C28H24O14
Exact Mass
Calculate m/z
584.11661
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)
JIWNHMGTDGWOEF-OQHNQDISSA-N
InChi (Click to copy)
InChI=1S/C28H24O14/c29-9-19-23(37)24(38)27(42-28(39)11-5-16(34)22(36)17(35)6-11)26(41-19)21-14(32)7-13(31)20-15(33)8-18(40-25(20)21)10-1-3-12(30)4-2-10/h1-8,19,23-24,26-27,29-32,34-38H,9H2/t19-,23-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C(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)=O

Other Databases

METABOLOMICS ID
FL3FAACS0087
PubChem CID
11813924

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 478.94
Topological Polar Surface Area 249.88
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.40
Molar Refractivity 142.91

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Created at
-
Updated at
15th Oct 2021