Structure Database (LMSD)

Common Name
8-Hydroxyluteolin 4'-methyl ether 7-allosyl-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111382
Formula
C28H32O17
Exact Mass
Calculate m/z
640.163955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KEDNRSGYJIYJKK-YKONOVKPSA-N
InChi (Click to copy)
InChI=1S/C28H32O17/c1-40-13-3-2-9(4-10(13)31)14-5-11(32)18-12(33)6-15(21(36)25(18)41-14)42-28-26(23(38)20(35)17(8-30)44-28)45-27-24(39)22(37)19(34)16(7-29)43-27/h2-6,16-17,19-20,22-24,26-31,33-39H,7-8H2,1H3/t16-,17-,19-,20-,22-,23+,24-,26-,27+,28-/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](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=C(O)C(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFCGS0013
PubChem CID
102574426

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 526.77
Topological Polar Surface Area 282.80
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 1.92
Molar Refractivity 152.70

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Created at
-
Updated at
4th Jan 2022