Structure Database (LMSD)

Common Name
Luteolin 7-[6''-(2-methylbutyryl)glucoside]
Systematic Name
Synonyms
LM ID
LMPK12110701
Formula
C26H28O12
Exact Mass
Calculate m/z
532.15808
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)
DFKGGJWKZISAJE-QEVQQFMPSA-N
InChi (Click to copy)
InChI=1S/C26H28O12/c1-3-11(2)25(34)35-10-20-22(31)23(32)24(33)26(38-20)36-13-7-16(29)21-17(30)9-18(37-19(21)8-13)12-4-5-14(27)15(28)6-12/h4-9,11,20,22-24,26-29,31-33H,3,10H2,1-2H3/t11?,20-,22-,23+,24-,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C(C)CC)=O)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0066
PubChem CID
101642677

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 457.94
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.97
Molar Refractivity 133.80

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Created at
-
Updated at
23rd Dec 2021