Structure Database (LMSD)

Common Name
Luteolin 7,4'-diglucuronide-3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110684
Formula
C33H36O23
Exact Mass
Calculate m/z
800.164745
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)
QYCABSAOUAGOCG-INDTWBEUSA-N
InChi (Click to copy)
InChI=1S/C33H36O23/c34-7-16-18(37)19(38)24(43)32(54-16)53-14-3-8(1-2-12(14)52-33-26(45)21(40)23(42)28(56-33)30(48)49)13-6-11(36)17-10(35)4-9(5-15(17)51-13)50-31-25(44)20(39)22(41)27(55-31)29(46)47/h1-6,16,18-28,31-35,37-45H,7H2,(H,46,47)(H,48,49)/t16-,18-,19+,20+,21+,22+,23+,24-,25-,26-,27+,28+,31-,32-,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FACGS0049
PubChem CID
44258108

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 648.37
Topological Polar Surface Area 388.93
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 0.37
Molar Refractivity 182.15

Admin

Created at
-
Updated at
25th Nov 2021