Structure Database (LMSD)

Common Name
Patuletin 7-(6''-isobutyrylglucoside)
Systematic Name
Synonyms
  • Quercetagetin 6-methyl ether 7-(6''-isobutyrylglucoside)
LM ID
LMPK12112961
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
Status
Curated
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)
AIDVHFDSVRUDAJ-BUEDXGQVSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c1-9(2)25(35)37-8-15-17(29)20(32)22(34)26(40-15)39-14-7-13-16(19(31)24(14)36-3)18(30)21(33)23(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,17,20,22,26-29,31-34H,8H2,1-3H3/t15-,17-,20+,22-,26-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=C(OC)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(C)C)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0057
PubChem CID
10076594

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 475.52
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.29
Molar Refractivity 137.40

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Created at
-
Updated at
12th Nov 2021