Structure Database (LMSD)

Common Name
6-Methoxyluteolin 7-[6''-(2-methylbutyryl) glucoside]
Systematic Name
Synonyms
LM ID
LMPK12111213
Formula
C27H30O13
Exact Mass
Calculate m/z
562.168645
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)
SLCJQMHYGNUWLY-GNSQAMLXSA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c1-4-11(2)26(35)37-10-19-21(31)23(33)24(34)27(40-19)39-18-9-17-20(22(32)25(18)36-3)15(30)8-16(38-17)12-5-6-13(28)14(29)7-12/h5-9,11,19,21,23-24,27-29,31-34H,4,10H2,1-3H3/t11?,19-,21-,23+,24-,27-/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)=C1OC

Other Databases

METABOLOMICS ID
FL3FECGS0040
PubChem CID
101633397

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 484.03
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.98
Molar Refractivity 140.35

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Created at
-
Updated at
3rd Jan 2022