Structure Database (LMSD)

Common Name
Luteolin 3'-methyl ether 7,4'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12110781
Formula
C28H32O16
Exact Mass
Calculate m/z
624.16904
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)
JWWLLGUXXGFVIS-FJUFGMPQSA-N
InChi (Click to copy)
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-14(16)42-28-26(38)24(36)22(34)19(9-30)44-28)15-7-13(32)20-12(31)5-11(6-17(20)41-15)40-27-25(37)23(35)21(33)18(8-29)43-27/h2-7,18-19,21-31,33-38H,8-9H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FADGS0015
PubChem CID
101147707

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 517.98
Topological Polar Surface Area 262.57
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 1.86
Molar Refractivity 151.14

Admin

Created at
-
Updated at
29th Nov 2021