Structure Database (LMSD)

Common Name
8-Hydroxyluteolin 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111389
Formula
C32H36O19
Exact Mass
Calculate m/z
724.185085
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)
ZXQCHXLLIKMUTB-NYAUITRKSA-N
InChi (Click to copy)
InChI=1S/C32H36O19/c1-11(33)45-9-20-23(38)26(41)28(43)31(49-20)51-30-27(42)24(39)21(10-46-12(2)34)50-32(30)48-19-8-16(37)22-15(36)7-18(47-29(22)25(19)40)13-4-5-17(44-3)14(35)6-13/h4-8,20-21,23-24,26-28,30-32,35,37-43H,9-10H2,1-3H3/t20-,21-,23-,24-,26-,27+,28-,30-,31+,32-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](COC(=O)C)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C(O)C2OC(C3C=C(O)C(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFCGS0021
PubChem CID
44258607

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 5
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 608.27
Topological Polar Surface Area 294.94
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 19
logP 3.06
Molar Refractivity 171.80

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Created at
-
Updated at
4th Jan 2022