Structure Database (LMSD)

Common Name
Luteolin 7-glucuronosyl-(1->2)-glucuronide-4'-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110685
Formula
C33H34O24
Exact Mass
Calculate m/z
814.14401
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)
AEYXZGCDWDUIKX-OFFAAIFBSA-N
InChi (Click to copy)
InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/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](C(=O)O)O3)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

KEGG ID
C04900
CHEBI ID
37645
METABOLOMICS ID
FL3FACGS0050
PubChem CID
5280752

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 654.52
Topological Polar Surface Area 406.00
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 0.53
Molar Refractivity 182.11

Admin

Created at
-
Updated at
25th Nov 2021